TY  - JOUR
AU  - Čebela, Maria
AU  - Zagorac, Dejan
AU  - Popov, Igor
AU  - Torić, Filip
AU  - Klaser, Teodoro
AU  - Skoko, Željko
AU  - Pajić, Damir
PY  - 2023
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/3031
AB  - Bismuth ferrite (BFO, BiFeO3), exhibiting both ferromagnetic and ferroelectric properties at room
temperature, is one of the most researched multiferroic materials with a growing number of technological applications. In the present study, using a combined theoretical–experimental approach, we have investigated the influence of Ho-doping on the structural, electronic and magnetic properties of BFO. Synthesis and structural XRD characterization of Bi1 xHoxFeO3 (x = 0.02, 0.05, and 0.10) nanopowders have been completed. After structure prediction of Ho-doped BiFeO3 using bond valence calculations (BVC), six most favorable candidates were found: a-, b-, g-, R-, T1, and T2. Furthermore, all structure candidates have been examined for different magnetic ordering using DFT calculations. The magnetic behavior of the synthesized materials was investigated using a SQUID magnetometer equipped with an oven. The plethora of magnetic and electronic properties of the Ho-doped BFO that our theoretical research predicted can open up rich possibilities for further investigation and eventual applications.
PB  - Royal Society of Chemistry
T2  - Physical Chemistry Chemical Physics
T1  - Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite
EP  - 22358
SP  - 22345
VL  - 25
DO  - 10.1039/D3CP03259K
ER  - 

@article{
author = "Čebela, Maria and Zagorac, Dejan and Popov, Igor and Torić, Filip and Klaser, Teodoro and Skoko, Željko and Pajić, Damir",
year = "2023",
abstract = "Bismuth ferrite (BFO, BiFeO3), exhibiting both ferromagnetic and ferroelectric properties at room
temperature, is one of the most researched multiferroic materials with a growing number of technological applications. In the present study, using a combined theoretical–experimental approach, we have investigated the influence of Ho-doping on the structural, electronic and magnetic properties of BFO. Synthesis and structural XRD characterization of Bi1 xHoxFeO3 (x = 0.02, 0.05, and 0.10) nanopowders have been completed. After structure prediction of Ho-doped BiFeO3 using bond valence calculations (BVC), six most favorable candidates were found: a-, b-, g-, R-, T1, and T2. Furthermore, all structure candidates have been examined for different magnetic ordering using DFT calculations. The magnetic behavior of the synthesized materials was investigated using a SQUID magnetometer equipped with an oven. The plethora of magnetic and electronic properties of the Ho-doped BFO that our theoretical research predicted can open up rich possibilities for further investigation and eventual applications.",
publisher = "Royal Society of Chemistry",
journal = "Physical Chemistry Chemical Physics",
title = "Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite",
pages = "22358-22345",
volume = "25",
doi = "10.1039/D3CP03259K"
}

Čebela, M., Zagorac, D., Popov, I., Torić, F., Klaser, T., Skoko, Ž.,& Pajić, D.. (2023). Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite. in Physical Chemistry Chemical Physics
Royal Society of Chemistry., 25, 22345-22358.
https://doi.org/10.1039/D3CP03259K

Čebela M, Zagorac D, Popov I, Torić F, Klaser T, Skoko Ž, Pajić D. Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite. in Physical Chemistry Chemical Physics. 2023;25:22345-22358.
doi:10.1039/D3CP03259K .

Čebela, Maria, Zagorac, Dejan, Popov, Igor, Torić, Filip, Klaser, Teodoro, Skoko, Željko, Pajić, Damir, "Enhancement of weak ferromagnetism, exotic structure prediction and diverse electronic properties in holmium substituted multiferroic bismuth ferrite" in Physical Chemistry Chemical Physics, 25 (2023):22345-22358,
https://doi.org/10.1039/D3CP03259K . .

TY  - JOUR
AU  - Milovanović, Branislav
AU  - Petković, Milena
AU  - Popov, Igor
AU  - Etinski, Mihajlo
PY  - 2021
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1499
AB  - Larger Coulombic repulsion between divalent cations compared to the monovalent counterparts dictates the cation-cation distance in the central ion channel of quadruplexes. In this work, density functional theory and a continuum solvation model were employed to study bond energies of alkaline earth cations in adjacent cavities of the central ion channel. Four crystallized tetramolecular quadruplexes with various geometric constraints and structural motifs available in the Protein Data Bank were examined in order to understand how the cation binding affinities could be increased in aqueous solution. A cytosine quartet sandwiched between guanine quartets has a larger bond energy of the second alkaline earth cation in comparison with guanine and uracil quartets. Four highly conserved hydrogen-bonded water molecules in the center of the cytosine quartet are responsible for a higher electrostatic interaction with the cations in comparison with guanines' carbonyl groups. The reported findings are valuable for the design of synthetic quadruplexes templated with divalent cations for optoelectronic applications.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry B
T1  - Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex
EP  - 12005
IS  - 43
SP  - 11996
VL  - 125
DO  - 10.1021/acs.jpcb.1c05598
ER  - 

@article{
author = "Milovanović, Branislav and Petković, Milena and Popov, Igor and Etinski, Mihajlo",
year = "2021",
abstract = "Larger Coulombic repulsion between divalent cations compared to the monovalent counterparts dictates the cation-cation distance in the central ion channel of quadruplexes. In this work, density functional theory and a continuum solvation model were employed to study bond energies of alkaline earth cations in adjacent cavities of the central ion channel. Four crystallized tetramolecular quadruplexes with various geometric constraints and structural motifs available in the Protein Data Bank were examined in order to understand how the cation binding affinities could be increased in aqueous solution. A cytosine quartet sandwiched between guanine quartets has a larger bond energy of the second alkaline earth cation in comparison with guanine and uracil quartets. Four highly conserved hydrogen-bonded water molecules in the center of the cytosine quartet are responsible for a higher electrostatic interaction with the cations in comparison with guanines' carbonyl groups. The reported findings are valuable for the design of synthetic quadruplexes templated with divalent cations for optoelectronic applications.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry B",
title = "Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex",
pages = "12005-11996",
number = "43",
volume = "125",
doi = "10.1021/acs.jpcb.1c05598"
}

Milovanović, B., Petković, M., Popov, I.,& Etinski, M.. (2021). Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex. in Journal of Physical Chemistry B
Amer Chemical Soc, Washington., 125(43), 11996-12005.
https://doi.org/10.1021/acs.jpcb.1c05598

Milovanović B, Petković M, Popov I, Etinski M. Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex. in Journal of Physical Chemistry B. 2021;125(43):11996-12005.
doi:10.1021/acs.jpcb.1c05598 .

Milovanović, Branislav, Petković, Milena, Popov, Igor, Etinski, Mihajlo, "Water-Mediated Interactions Enhance Alkaline Earth Cation Chelation in Neighboring Cavities of a Cytosine Quartet in the DNA Quadruplex" in Journal of Physical Chemistry B, 125, no. 43 (2021):11996-12005,
https://doi.org/10.1021/acs.jpcb.1c05598 . .

TY  - JOUR
AU  - Milovanović, Branislav
AU  - Etinski, Mihajlo
AU  - Popov, Igor
PY  - 2021
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1497
AB  - We are witnessing a change of paradigm from the conventional top-down to the bottom-up fabrication of nanodevices and particularly optoelectronic devices. A promising example of the bottom-up approach is self-assembling of molecules into layers with predictable and reproducible structural, electronic and optical properties. Nucleobases possess extraordinary ability to self-assembly into one-, two-, and three-dimensional structures. Optical properties of nucleotides are not suitable for wider application to optoelectronics and photovoltaics due to their large optical band gap, which is in contrast to rylene-based dyes that have been intensively investigated in organic optoelectronics. However, these lack the self-assembly capability of nucleobases. Combinations of covalently decorated guanine molecules with rylene type chromophores present 'the best of the both worlds'. Due to the large size of such compounds and its flexible nature their self-assemblies have not been fully understood yet. Here, we use a theoretical approach to study the structural, energetic and optical properties of rylene-based dye decorated guanine (GPDI), as self-assembled on a graphene sheet. Particularly we utilize the density-functional based tight-binding method to study atomic structure of these systems including the potential energy surface of GPDI and stability and organization of single- and multilayered GPDIs on graphene sheet. Using density-functional theory (DFT) we employ the energy decomposition analysis to gain a deeper insight into the contributions of different moieties to stability of GPDI films. Using time dependent DFT we analyze optical properties of these systems. We find that atomically thin films consisting of only a few molecular layers with large surface areas are more favorable than isolated thick islands. Our study of excited states indicates existence of charge separated states similar to ones found in the well-studied hydrogen bonded organic frameworks. The self-assembly characterized with a large homogeneous coverage and long-living charge-separated states provide the great potential for optoelectronic applications.
PB  - IOP Publishing Ltd, Bristol
T2  - Nanotechnology
T1  - Self-assembly of rylene-decorated guanine ribbons on graphene surface for optoelectronic applications: a theoretical study
IS  - 43
VL  - 32
DO  - 10.1088/1361-6528/ac162c
ER  - 

@article{
author = "Milovanović, Branislav and Etinski, Mihajlo and Popov, Igor",
year = "2021",
abstract = "We are witnessing a change of paradigm from the conventional top-down to the bottom-up fabrication of nanodevices and particularly optoelectronic devices. A promising example of the bottom-up approach is self-assembling of molecules into layers with predictable and reproducible structural, electronic and optical properties. Nucleobases possess extraordinary ability to self-assembly into one-, two-, and three-dimensional structures. Optical properties of nucleotides are not suitable for wider application to optoelectronics and photovoltaics due to their large optical band gap, which is in contrast to rylene-based dyes that have been intensively investigated in organic optoelectronics. However, these lack the self-assembly capability of nucleobases. Combinations of covalently decorated guanine molecules with rylene type chromophores present 'the best of the both worlds'. Due to the large size of such compounds and its flexible nature their self-assemblies have not been fully understood yet. Here, we use a theoretical approach to study the structural, energetic and optical properties of rylene-based dye decorated guanine (GPDI), as self-assembled on a graphene sheet. Particularly we utilize the density-functional based tight-binding method to study atomic structure of these systems including the potential energy surface of GPDI and stability and organization of single- and multilayered GPDIs on graphene sheet. Using density-functional theory (DFT) we employ the energy decomposition analysis to gain a deeper insight into the contributions of different moieties to stability of GPDI films. Using time dependent DFT we analyze optical properties of these systems. We find that atomically thin films consisting of only a few molecular layers with large surface areas are more favorable than isolated thick islands. Our study of excited states indicates existence of charge separated states similar to ones found in the well-studied hydrogen bonded organic frameworks. The self-assembly characterized with a large homogeneous coverage and long-living charge-separated states provide the great potential for optoelectronic applications.",
publisher = "IOP Publishing Ltd, Bristol",
journal = "Nanotechnology",
title = "Self-assembly of rylene-decorated guanine ribbons on graphene surface for optoelectronic applications: a theoretical study",
number = "43",
volume = "32",
doi = "10.1088/1361-6528/ac162c"
}

Milovanović, B., Etinski, M.,& Popov, I.. (2021). Self-assembly of rylene-decorated guanine ribbons on graphene surface for optoelectronic applications: a theoretical study. in Nanotechnology
IOP Publishing Ltd, Bristol., 32(43).
https://doi.org/10.1088/1361-6528/ac162c

Milovanović B, Etinski M, Popov I. Self-assembly of rylene-decorated guanine ribbons on graphene surface for optoelectronic applications: a theoretical study. in Nanotechnology. 2021;32(43).
doi:10.1088/1361-6528/ac162c .

Milovanović, Branislav, Etinski, Mihajlo, Popov, Igor, "Self-assembly of rylene-decorated guanine ribbons on graphene surface for optoelectronic applications: a theoretical study" in Nanotechnology, 32, no. 43 (2021),
https://doi.org/10.1088/1361-6528/ac162c . .

TY  - CONF
AU  - Popov, Igor
PY  - 2020
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2325
AB  - The presentation will consist of two parts. In the first part a new concept of multifunctional
nanodevices as potential replacements for common transistors will be presented and a Ti 2 O
monolayer as an example of such a nanodevice will be discussed. Our study based on density
functional theory indicates that a Ti 2O layer is bistable for two lattice parameters, being
metallic for one and semiconducting for another parameter. In a switching configuration, this
provides a high current ON/OFF ratio when the layer is biased and stretched simultaneously.
The high sensitivity of conductance to layer stretching can be utilized for electromechanical
switching, the bistability may provide a potential for application as a nonvolatile memory bit,
while the current-voltage characteristic of the material in its semiconducting phase indicates a
possible use as a varistor. The second part of the presentation will be about structural and
magnetic properties of MXene nanotubes. Our density functional theory-based study predicts
the existence of two mutually transformable polymorphs of Mo2C nanotubes with strikingly
different properties. One polymorph exhibits unusual negative strain energy with respect to the
planar Mo2C structure and the absence of any long-range magnetic order. The second
polymorph displays an antiskyrmionic spin texture with a net magnetization along the tube’s
axis. The two nanotube polymorphs may be converted into each other by axial tensile or
compressive strains, allowing for their application as a magneto-mechanical switch and
eventually a nonvolatile magnetic memory unit.
PB  - Tbilisi, Gruzija
C3  - Tnano20: International Workshop on Nanotechnology, Book of abstracts
T1  - Two faces of a double well: Multifunctional device based on Ti2O monolayer and magneto-mechanical switch based on MXene nanotube
SP  - 24 / I11
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_2325
ER  - 

@conference{
author = "Popov, Igor",
year = "2020",
abstract = "The presentation will consist of two parts. In the first part a new concept of multifunctional
nanodevices as potential replacements for common transistors will be presented and a Ti 2 O
monolayer as an example of such a nanodevice will be discussed. Our study based on density
functional theory indicates that a Ti 2O layer is bistable for two lattice parameters, being
metallic for one and semiconducting for another parameter. In a switching configuration, this
provides a high current ON/OFF ratio when the layer is biased and stretched simultaneously.
The high sensitivity of conductance to layer stretching can be utilized for electromechanical
switching, the bistability may provide a potential for application as a nonvolatile memory bit,
while the current-voltage characteristic of the material in its semiconducting phase indicates a
possible use as a varistor. The second part of the presentation will be about structural and
magnetic properties of MXene nanotubes. Our density functional theory-based study predicts
the existence of two mutually transformable polymorphs of Mo2C nanotubes with strikingly
different properties. One polymorph exhibits unusual negative strain energy with respect to the
planar Mo2C structure and the absence of any long-range magnetic order. The second
polymorph displays an antiskyrmionic spin texture with a net magnetization along the tube’s
axis. The two nanotube polymorphs may be converted into each other by axial tensile or
compressive strains, allowing for their application as a magneto-mechanical switch and
eventually a nonvolatile magnetic memory unit.",
publisher = "Tbilisi, Gruzija",
journal = "Tnano20: International Workshop on Nanotechnology, Book of abstracts",
title = "Two faces of a double well: Multifunctional device based on Ti2O monolayer and magneto-mechanical switch based on MXene nanotube",
pages = "24 / I11",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_2325"
}

Popov, I.. (2020). Two faces of a double well: Multifunctional device based on Ti2O monolayer and magneto-mechanical switch based on MXene nanotube. in Tnano20: International Workshop on Nanotechnology, Book of abstracts
Tbilisi, Gruzija., 24 / I11.
https://hdl.handle.net/21.15107/rcub_rimsi_2325

Popov I. Two faces of a double well: Multifunctional device based on Ti2O monolayer and magneto-mechanical switch based on MXene nanotube. in Tnano20: International Workshop on Nanotechnology, Book of abstracts. 2020;:24 / I11.
https://hdl.handle.net/21.15107/rcub_rimsi_2325 .

Popov, Igor, "Two faces of a double well: Multifunctional device based on Ti2O monolayer and magneto-mechanical switch based on MXene nanotube" in Tnano20: International Workshop on Nanotechnology, Book of abstracts (2020):24 / I11,
https://hdl.handle.net/21.15107/rcub_rimsi_2325 .

TY  - CONF
AU  - Popov, Igor
AU  - Belić, Milivoj
AU  - Tomanek, David
PY  - 2020
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2326
AB  - Miniaturization of microelectronics, as integration of increasingly more transistors and hence functions per chip area, approaches its end due to the limits of the silicon technology. We propose a new concept, multifunctional nanodevices which multiple functionality is at the material's level, as replacements for common transistors. An example of such a multifunctional nanodevice based on a Ti2O monolayer will be presented. In contrast to TiO2 crystal, Ti2O have not been intensively investigated even though the crystal was fabricated in 1953 for the first time. Our study based on density functional theory indicates that a Ti2O later is bistable for two lattice parameters, being metallic for one and semiconducting for another parameter. In a switching configuration, this provides a high current ON/OFF ratio of 10^3 when the layer is biased and stretched simultaneously. The electronic conductance of the layer is highly anisotropic. The high sensitivity of conductance to layer stretching can be utilized for electromechanical switching, the bistability provides potential for application as a nonvolatile memory bit, while the current-voltage characteristic of the material in its semiconducting phase indicates a possible use as a varistor - all in a single nanodevice.
PB  - Institute of physics Belgrade
C3  - 13th Photonics Workshop 2020, Book of abstracts
T1  - Multifunctional nanodevice based on Ti2O
SP  - 39
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_2326
ER  - 

@conference{
author = "Popov, Igor and Belić, Milivoj and Tomanek, David",
year = "2020",
abstract = "Miniaturization of microelectronics, as integration of increasingly more transistors and hence functions per chip area, approaches its end due to the limits of the silicon technology. We propose a new concept, multifunctional nanodevices which multiple functionality is at the material's level, as replacements for common transistors. An example of such a multifunctional nanodevice based on a Ti2O monolayer will be presented. In contrast to TiO2 crystal, Ti2O have not been intensively investigated even though the crystal was fabricated in 1953 for the first time. Our study based on density functional theory indicates that a Ti2O later is bistable for two lattice parameters, being metallic for one and semiconducting for another parameter. In a switching configuration, this provides a high current ON/OFF ratio of 10^3 when the layer is biased and stretched simultaneously. The electronic conductance of the layer is highly anisotropic. The high sensitivity of conductance to layer stretching can be utilized for electromechanical switching, the bistability provides potential for application as a nonvolatile memory bit, while the current-voltage characteristic of the material in its semiconducting phase indicates a possible use as a varistor - all in a single nanodevice.",
publisher = "Institute of physics Belgrade",
journal = "13th Photonics Workshop 2020, Book of abstracts",
title = "Multifunctional nanodevice based on Ti2O",
pages = "39",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_2326"
}

Popov, I., Belić, M.,& Tomanek, D.. (2020). Multifunctional nanodevice based on Ti2O. in 13th Photonics Workshop 2020, Book of abstracts
Institute of physics Belgrade., 39.
https://hdl.handle.net/21.15107/rcub_rimsi_2326

Popov I, Belić M, Tomanek D. Multifunctional nanodevice based on Ti2O. in 13th Photonics Workshop 2020, Book of abstracts. 2020;:39.
https://hdl.handle.net/21.15107/rcub_rimsi_2326 .

Popov, Igor, Belić, Milivoj, Tomanek, David, "Multifunctional nanodevice based on Ti2O" in 13th Photonics Workshop 2020, Book of abstracts (2020):39,
https://hdl.handle.net/21.15107/rcub_rimsi_2326 .

TY  - JOUR
AU  - Quandt, Alexander
AU  - Popov, Igor
AU  - Tomanek, David
PY  - 2020
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1355
AB  - We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations explain the observed hardness differences between different diamond surfaces and suggest bond stiffening in bare and hydrogenated fragments of cubic diamond and lonsdaleite. The increase in hardness and stiffness can be traced back to bond length reduction especially in bare nanoscale diamond clusters, a result of compression that is driven by the dominant role of the surface tension.
PB  - Pergamon-Elsevier Science Ltd, Oxford
T2  - Carbon
T1  - Superior hardness and stiffness of diamond nanoparticles
EP  - 501
SP  - 497
VL  - 162
DO  - 10.1016/j.carbon.2020.02.076
ER  - 

@article{
author = "Quandt, Alexander and Popov, Igor and Tomanek, David",
year = "2020",
abstract = "We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations explain the observed hardness differences between different diamond surfaces and suggest bond stiffening in bare and hydrogenated fragments of cubic diamond and lonsdaleite. The increase in hardness and stiffness can be traced back to bond length reduction especially in bare nanoscale diamond clusters, a result of compression that is driven by the dominant role of the surface tension.",
publisher = "Pergamon-Elsevier Science Ltd, Oxford",
journal = "Carbon",
title = "Superior hardness and stiffness of diamond nanoparticles",
pages = "501-497",
volume = "162",
doi = "10.1016/j.carbon.2020.02.076"
}

Quandt, A., Popov, I.,& Tomanek, D.. (2020). Superior hardness and stiffness of diamond nanoparticles. in Carbon
Pergamon-Elsevier Science Ltd, Oxford., 162, 497-501.
https://doi.org/10.1016/j.carbon.2020.02.076

Quandt A, Popov I, Tomanek D. Superior hardness and stiffness of diamond nanoparticles. in Carbon. 2020;162:497-501.
doi:10.1016/j.carbon.2020.02.076 .

Quandt, Alexander, Popov, Igor, Tomanek, David, "Superior hardness and stiffness of diamond nanoparticles" in Carbon, 162 (2020):497-501,
https://doi.org/10.1016/j.carbon.2020.02.076 . .

TY  - CONF
AU  - Popov, Igor
PY  - 2019
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/3028
AB  - Miniaturization of microelectronics, as integration of increasingly more transistors
and hence functions per chip area, approaches its end due to the limits of the silicon technology.
We propose a new concept of multifunctional nanodevices which multiple functionality is at the
material’s level, as replacements for common transistors. An example of such a multifunctional
nanodevice based on a Ti2O monolayer will be presented. In contrast to TiO2 crystal, Ti2O have
not been intensively investigated even though the crystal was fabricated in 1953 for the first
time. Our study based on density functional theory indicates that a Ti2O layer is bistable for two
lattice parameters, being metallic for one and semiconducting for another parameter. In a
switching configuration, this provides a high current ON/OFF ratio of 103 when the layer is
biased and stretched simultaneously. The electronic conductance of the layer is highly
anisotropic. The high sensitivity of conductance to layer stretching can be utilized for
electromechanical switching, the bistability provides potential for application as a nonvolatile
memory bit, while the current-voltage characteristic of the material in its semiconducting phase
indicates a possible use as a varistor – all in a single nanodevice.
PB  - Institute of physics, University of Belgrade
C3  - The 20th Symposium on Condensed Matter Physics, Belgrade, 7-11 October 2019
T1  - Multifunctional Nanodevice Based on Ti2O - SFKM
SP  - 73
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_3028
ER  - 

@conference{
author = "Popov, Igor",
year = "2019",
abstract = "Miniaturization of microelectronics, as integration of increasingly more transistors
and hence functions per chip area, approaches its end due to the limits of the silicon technology.
We propose a new concept of multifunctional nanodevices which multiple functionality is at the
material’s level, as replacements for common transistors. An example of such a multifunctional
nanodevice based on a Ti2O monolayer will be presented. In contrast to TiO2 crystal, Ti2O have
not been intensively investigated even though the crystal was fabricated in 1953 for the first
time. Our study based on density functional theory indicates that a Ti2O layer is bistable for two
lattice parameters, being metallic for one and semiconducting for another parameter. In a
switching configuration, this provides a high current ON/OFF ratio of 103 when the layer is
biased and stretched simultaneously. The electronic conductance of the layer is highly
anisotropic. The high sensitivity of conductance to layer stretching can be utilized for
electromechanical switching, the bistability provides potential for application as a nonvolatile
memory bit, while the current-voltage characteristic of the material in its semiconducting phase
indicates a possible use as a varistor – all in a single nanodevice.",
publisher = "Institute of physics, University of Belgrade",
journal = "The 20th Symposium on Condensed Matter Physics, Belgrade, 7-11 October 2019",
title = "Multifunctional Nanodevice Based on Ti2O - SFKM",
pages = "73",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_3028"
}

Popov, I.. (2019). Multifunctional Nanodevice Based on Ti2O - SFKM. in The 20th Symposium on Condensed Matter Physics, Belgrade, 7-11 October 2019
Institute of physics, University of Belgrade., 73.
https://hdl.handle.net/21.15107/rcub_rimsi_3028

Popov I. Multifunctional Nanodevice Based on Ti2O - SFKM. in The 20th Symposium on Condensed Matter Physics, Belgrade, 7-11 October 2019. 2019;:73.
https://hdl.handle.net/21.15107/rcub_rimsi_3028 .

Popov, Igor, "Multifunctional Nanodevice Based on Ti2O - SFKM" in The 20th Symposium on Condensed Matter Physics, Belgrade, 7-11 October 2019 (2019):73,
https://hdl.handle.net/21.15107/rcub_rimsi_3028 .

TY  - JOUR
AU  - Pesic, Jelena
AU  - Popov, Igor
AU  - Solajic, Andrijana
AU  - Damljanović, Vladimir
AU  - Hingerl, Kurt
AU  - Belic, Milivoj
AU  - Gajic, Rados
PY  - 2019
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1201
AB  - Magnesium diboride gained significant interest in the materials science community after the discovery of its superconductivity, with an unusually high critical temperature of 39 K. Many aspects of the electronic properties and superconductivity of bulk MgB2 and thin sheets of MgB2 have been determined; however, a single layer of MgB2 has not yet been fully theoretically investigated. Here, we present a detailed study of the structural, electronic, vibrational, and elastic properties of monolayer MgB2, based on ab initio methods. First-principles calculations reveal the importance of reduction of dimensionality on the properties of MgB2 and thoroughly describe the properties of this novel 2D material. The presence of a negative Poisson ratio, higher density of states at the Fermi level, and a good dynamic stability under strain make the MgB2 monolayer a prominent material, both for fundamental research and application studies.
PB  - MDPI, Basel
T2  - Condensed Matter
T1  - Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer
IS  - 2
VL  - 4
DO  - 10.3390/condmat4020037
ER  - 

@article{
author = "Pesic, Jelena and Popov, Igor and Solajic, Andrijana and Damljanović, Vladimir and Hingerl, Kurt and Belic, Milivoj and Gajic, Rados",
year = "2019",
abstract = "Magnesium diboride gained significant interest in the materials science community after the discovery of its superconductivity, with an unusually high critical temperature of 39 K. Many aspects of the electronic properties and superconductivity of bulk MgB2 and thin sheets of MgB2 have been determined; however, a single layer of MgB2 has not yet been fully theoretically investigated. Here, we present a detailed study of the structural, electronic, vibrational, and elastic properties of monolayer MgB2, based on ab initio methods. First-principles calculations reveal the importance of reduction of dimensionality on the properties of MgB2 and thoroughly describe the properties of this novel 2D material. The presence of a negative Poisson ratio, higher density of states at the Fermi level, and a good dynamic stability under strain make the MgB2 monolayer a prominent material, both for fundamental research and application studies.",
publisher = "MDPI, Basel",
journal = "Condensed Matter",
title = "Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer",
number = "2",
volume = "4",
doi = "10.3390/condmat4020037"
}

Pesic, J., Popov, I., Solajic, A., Damljanović, V., Hingerl, K., Belic, M.,& Gajic, R.. (2019). Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer. in Condensed Matter
MDPI, Basel., 4(2).
https://doi.org/10.3390/condmat4020037

Pesic J, Popov I, Solajic A, Damljanović V, Hingerl K, Belic M, Gajic R. Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer. in Condensed Matter. 2019;4(2).
doi:10.3390/condmat4020037 .

Pesic, Jelena, Popov, Igor, Solajic, Andrijana, Damljanović, Vladimir, Hingerl, Kurt, Belic, Milivoj, Gajic, Rados, "Ab Initio Study of the Electronic, Vibrational, and Mechanical Properties of the Magnesium Diboride Monolayer" in Condensed Matter, 4, no. 2 (2019),
https://doi.org/10.3390/condmat4020037 . .

TY  - JOUR
AU  - Tomasevic-Ilic, Tijana
AU  - Jovanović, Đorđe
AU  - Popov, Igor
AU  - Fandan, Rajveer
AU  - Pedros, Jorge
AU  - Spasenović, Marko
AU  - Gajic, Rados
PY  - 2018
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1113
AB  - Liquid phase exfoliation followed by Langmuir-Blodgett self-assembly (LBSA) is a promising method for scalable production of thin graphene films for transparent conductor applications. However, monolayer assembly into thin films often induces a high density of defects, resulting in a large sheet resistance that hinders practical use. We introduce UV/ozone as a novel photochemical treatment that reduces sheet resistance of LBSA graphene threefold, while preserving the high optical transparency. The effect of such treatment on our films is opposite to the effect it has on mechanically exfoliated or CVD films, where UV/ozone creates additional defects in the graphene plane, increasing sheet resistance. Raman scattering shows that exposure to UV/ozone reduces the defect density in LBSA graphene, where edges are the dominant defect type. FTIR spectroscopy indicates binding of oxygen to the graphene lattice during exposure to ozone. In addition, work function measurements reveal that the treatment dopes the LBSA film, making it more conductive. Such defect patching paired with doping leads to an accessible way of improving the transparent conductor performance of LBSA graphene, making solutionprocessed thin films a candidate for industrial use.
PB  - Elsevier, Amsterdam
T2  - Applied Surface Science
T1  - Reducing sheet resistance of self-assembled transparent graphene films by defect patching and doping with UV/ozone treatment
EP  - 453
SP  - 446
VL  - 458
DO  - 10.1016/j.apsusc.2018.07.111
ER  - 

@article{
author = "Tomasevic-Ilic, Tijana and Jovanović, Đorđe and Popov, Igor and Fandan, Rajveer and Pedros, Jorge and Spasenović, Marko and Gajic, Rados",
year = "2018",
abstract = "Liquid phase exfoliation followed by Langmuir-Blodgett self-assembly (LBSA) is a promising method for scalable production of thin graphene films for transparent conductor applications. However, monolayer assembly into thin films often induces a high density of defects, resulting in a large sheet resistance that hinders practical use. We introduce UV/ozone as a novel photochemical treatment that reduces sheet resistance of LBSA graphene threefold, while preserving the high optical transparency. The effect of such treatment on our films is opposite to the effect it has on mechanically exfoliated or CVD films, where UV/ozone creates additional defects in the graphene plane, increasing sheet resistance. Raman scattering shows that exposure to UV/ozone reduces the defect density in LBSA graphene, where edges are the dominant defect type. FTIR spectroscopy indicates binding of oxygen to the graphene lattice during exposure to ozone. In addition, work function measurements reveal that the treatment dopes the LBSA film, making it more conductive. Such defect patching paired with doping leads to an accessible way of improving the transparent conductor performance of LBSA graphene, making solutionprocessed thin films a candidate for industrial use.",
publisher = "Elsevier, Amsterdam",
journal = "Applied Surface Science",
title = "Reducing sheet resistance of self-assembled transparent graphene films by defect patching and doping with UV/ozone treatment",
pages = "453-446",
volume = "458",
doi = "10.1016/j.apsusc.2018.07.111"
}

Tomasevic-Ilic, T., Jovanović, Đ., Popov, I., Fandan, R., Pedros, J., Spasenović, M.,& Gajic, R.. (2018). Reducing sheet resistance of self-assembled transparent graphene films by defect patching and doping with UV/ozone treatment. in Applied Surface Science
Elsevier, Amsterdam., 458, 446-453.
https://doi.org/10.1016/j.apsusc.2018.07.111

Tomasevic-Ilic T, Jovanović Đ, Popov I, Fandan R, Pedros J, Spasenović M, Gajic R. Reducing sheet resistance of self-assembled transparent graphene films by defect patching and doping with UV/ozone treatment. in Applied Surface Science. 2018;458:446-453.
doi:10.1016/j.apsusc.2018.07.111 .

Tomasevic-Ilic, Tijana, Jovanović, Đorđe, Popov, Igor, Fandan, Rajveer, Pedros, Jorge, Spasenović, Marko, Gajic, Rados, "Reducing sheet resistance of self-assembled transparent graphene films by defect patching and doping with UV/ozone treatment" in Applied Surface Science, 458 (2018):446-453,
https://doi.org/10.1016/j.apsusc.2018.07.111 . .

TY  - JOUR
AU  - Damljanović, Vladimir
AU  - Popov, Igor
AU  - Gajic, Rados
PY  - 2017
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1063
AB  - Dirac-like electronic states are the main engines powering tremendous advancements in the research of graphene, topological insulators and other materials with these states. Zero effective mass, high carrier mobility and numerous applications are some consequences of linear dispersion that distinguishes Dirac states. Here we report a new class of linear electronic bands in two-dimensional materials with zero electron effective mass and sharp band edges, and predict stable materials with such electronic structures utilizing symmetry group analysis and an ab initio approach. We make a full classification of completely linear bands in two-dimensional materials and find that only two classes exist: Dirac fermions on the one hand and fortune teller-like states on the other hand. The new class supports zero effective mass similar to that of graphene and anisotropic electronic properties like that of phosphorene.
PB  - Royal Soc Chemistry, Cambridge
T2  - Nanoscale
T1  - Fortune teller fermions in two-dimensional materials
EP  - 19345
IS  - 48
SP  - 19337
VL  - 9
DO  - 10.1039/c7nr07763g
ER  - 

@article{
author = "Damljanović, Vladimir and Popov, Igor and Gajic, Rados",
year = "2017",
abstract = "Dirac-like electronic states are the main engines powering tremendous advancements in the research of graphene, topological insulators and other materials with these states. Zero effective mass, high carrier mobility and numerous applications are some consequences of linear dispersion that distinguishes Dirac states. Here we report a new class of linear electronic bands in two-dimensional materials with zero electron effective mass and sharp band edges, and predict stable materials with such electronic structures utilizing symmetry group analysis and an ab initio approach. We make a full classification of completely linear bands in two-dimensional materials and find that only two classes exist: Dirac fermions on the one hand and fortune teller-like states on the other hand. The new class supports zero effective mass similar to that of graphene and anisotropic electronic properties like that of phosphorene.",
publisher = "Royal Soc Chemistry, Cambridge",
journal = "Nanoscale",
title = "Fortune teller fermions in two-dimensional materials",
pages = "19345-19337",
number = "48",
volume = "9",
doi = "10.1039/c7nr07763g"
}

Damljanović, V., Popov, I.,& Gajic, R.. (2017). Fortune teller fermions in two-dimensional materials. in Nanoscale
Royal Soc Chemistry, Cambridge., 9(48), 19337-19345.
https://doi.org/10.1039/c7nr07763g

Damljanović V, Popov I, Gajic R. Fortune teller fermions in two-dimensional materials. in Nanoscale. 2017;9(48):19337-19345.
doi:10.1039/c7nr07763g .

Damljanović, Vladimir, Popov, Igor, Gajic, Rados, "Fortune teller fermions in two-dimensional materials" in Nanoscale, 9, no. 48 (2017):19337-19345,
https://doi.org/10.1039/c7nr07763g . .

TY  - JOUR
AU  - Popov, Igor
AU  - Djurišić, Ivana
AU  - Belic, Milivoj R.
PY  - 2017
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/1061
AB  - Engineering of materials at the atomic level is one of the most important aims of nanotechnology. The unprecedented ability of scanning probe microscopy to address individual atoms opened up the possibilities for nanomanipulation and nanolitography of surfaces and later on of two-dimensional materials. While the state-of-the-art scanning probe lithographic methods include, primarily, adsorption, desorption and repositioning of adatoms and molecules on substrates or tailoring nanoribbons by etching of trenches, the precise modification of the intrinsic atomic structure of materials is yet to be advanced. Here we introduce a new concept, scanning probe microscopy with a rotating tip, for engineering of the atomic structure of membranes based on two-dimensional materials. In order to indicate the viability of the concept, we present our theoretical research, which includes atomistic modeling, molecular dynamics simulations, Fourier analysis and electronic transport calculations. While stretching can be employed for fabrication of atomic chains only, our comprehensive molecular dynamics simulations indicate that nanomanipulation by scanning probe microscopy with a rotating tip is capable of assembling a wide range of topological defects in two-dimensional materials in a rather controllable and reproducible manner. We analyze two possibilities. In the first case the probe tip is retracted from the membrane while in the second case the tip is released beneath the membrane allowing graphene to freely relax and self-heal the pore made by the tip. The former approach with the tip rotation can be achieved experimentally by rotation of the sample, which is equivalent to rotation of the tip, whereas irradiation of the membrane by nanoclusters can be utilized for the latter approach. The latter one has the potential to yield a yet richer diversity of topological defects on account of a lesser determinacy. If successfully realized experimentally the concept proposed here could be an important step toward controllable nanostructuring of two-dimensional materials.
PB  - IOP Publishing Ltd, Bristol
T2  - Nanotechnology
T1  - Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study
IS  - 49
VL  - 28
DO  - 10.1088/1361-6528/aa9679
ER  - 

@article{
author = "Popov, Igor and Djurišić, Ivana and Belic, Milivoj R.",
year = "2017",
abstract = "Engineering of materials at the atomic level is one of the most important aims of nanotechnology. The unprecedented ability of scanning probe microscopy to address individual atoms opened up the possibilities for nanomanipulation and nanolitography of surfaces and later on of two-dimensional materials. While the state-of-the-art scanning probe lithographic methods include, primarily, adsorption, desorption and repositioning of adatoms and molecules on substrates or tailoring nanoribbons by etching of trenches, the precise modification of the intrinsic atomic structure of materials is yet to be advanced. Here we introduce a new concept, scanning probe microscopy with a rotating tip, for engineering of the atomic structure of membranes based on two-dimensional materials. In order to indicate the viability of the concept, we present our theoretical research, which includes atomistic modeling, molecular dynamics simulations, Fourier analysis and electronic transport calculations. While stretching can be employed for fabrication of atomic chains only, our comprehensive molecular dynamics simulations indicate that nanomanipulation by scanning probe microscopy with a rotating tip is capable of assembling a wide range of topological defects in two-dimensional materials in a rather controllable and reproducible manner. We analyze two possibilities. In the first case the probe tip is retracted from the membrane while in the second case the tip is released beneath the membrane allowing graphene to freely relax and self-heal the pore made by the tip. The former approach with the tip rotation can be achieved experimentally by rotation of the sample, which is equivalent to rotation of the tip, whereas irradiation of the membrane by nanoclusters can be utilized for the latter approach. The latter one has the potential to yield a yet richer diversity of topological defects on account of a lesser determinacy. If successfully realized experimentally the concept proposed here could be an important step toward controllable nanostructuring of two-dimensional materials.",
publisher = "IOP Publishing Ltd, Bristol",
journal = "Nanotechnology",
title = "Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study",
number = "49",
volume = "28",
doi = "10.1088/1361-6528/aa9679"
}

Popov, I., Djurišić, I.,& Belic, M. R.. (2017). Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study. in Nanotechnology
IOP Publishing Ltd, Bristol., 28(49).
https://doi.org/10.1088/1361-6528/aa9679

Popov I, Djurišić I, Belic MR. Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study. in Nanotechnology. 2017;28(49).
doi:10.1088/1361-6528/aa9679 .

Popov, Igor, Djurišić, Ivana, Belic, Milivoj R., "Designing topological defects in 2D materials using scanning probe microscopy and a self-healing mechanism: a density functional-based molecular dynamics study" in Nanotechnology, 28, no. 49 (2017),
https://doi.org/10.1088/1361-6528/aa9679 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Mantega, Mauro
AU  - Narayan, Awadhesh
AU  - Sanvito, Stefano
PY  - 2014
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/775
AB  - The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known for having this property. An intriguing question concerns the possibility of forming topologically protected interfaces between different materials. Here we propose that a topological phase can be transferred to graphene by proximity with the three-dimensional topological insulator Bi2Se3. By using density functional and transport theory, we prove that, at the verge of the chemical bond formation, a hybrid state forms at the graphene/Bi2Se3 interface. The state has Dirac-cone-like dispersion at the Gamma point and a well defined helical spin texture, indicating its topologically protected nature. This demonstrates that proximity can transfer the topological phase from Bi2Se3 to graphene.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Proximity-induced topological state in graphene
IS  - 3
VL  - 90
DO  - 10.1103/PhysRevB.90.035418
ER  - 

@article{
author = "Popov, Igor and Mantega, Mauro and Narayan, Awadhesh and Sanvito, Stefano",
year = "2014",
abstract = "The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known for having this property. An intriguing question concerns the possibility of forming topologically protected interfaces between different materials. Here we propose that a topological phase can be transferred to graphene by proximity with the three-dimensional topological insulator Bi2Se3. By using density functional and transport theory, we prove that, at the verge of the chemical bond formation, a hybrid state forms at the graphene/Bi2Se3 interface. The state has Dirac-cone-like dispersion at the Gamma point and a well defined helical spin texture, indicating its topologically protected nature. This demonstrates that proximity can transfer the topological phase from Bi2Se3 to graphene.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Proximity-induced topological state in graphene",
number = "3",
volume = "90",
doi = "10.1103/PhysRevB.90.035418"
}

Popov, I., Mantega, M., Narayan, A.,& Sanvito, S.. (2014). Proximity-induced topological state in graphene. in Physical Review B
Amer Physical Soc, College Pk., 90(3).
https://doi.org/10.1103/PhysRevB.90.035418

Popov I, Mantega M, Narayan A, Sanvito S. Proximity-induced topological state in graphene. in Physical Review B. 2014;90(3).
doi:10.1103/PhysRevB.90.035418 .

Popov, Igor, Mantega, Mauro, Narayan, Awadhesh, Sanvito, Stefano, "Proximity-induced topological state in graphene" in Physical Review B, 90, no. 3 (2014),
https://doi.org/10.1103/PhysRevB.90.035418 . .

TY  - CONF
AU  - Popov, Igor
AU  - Sanvito, Stefano
AU  - Stamenova, Maria
AU  - Rungger, Ivan
PY  - 2013
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2677
AB  - The spin-transfer torque (STT) exerted on a magnetic layer by a spin-polarized current represents a powerful handle to manipulate the magnetization. This
can make magnetic random access memories a reality. We have now implemented STTs in the electron transport code Smeagol (www.smeagol.tcd.ie), which
combines density functional theory with the non-equilibrium transport formalism. In particular we are able to compute the STT both in the linear response limit
and at finite bias, and for magnets with an arbitrary complex electronic structure, including spin-orbit interaction. Examples will be provided for both magnetic
tunnel junctions and spin-polarized scanning tunnel microscopy of magnetic ions on non-magnetic surfaces.
PB  - American Physical Society
C3  - American Physical Society, APS March Meeting 2013, March 18-22, 2013
T1  - Spin-transfer torque at finite bias from density functional theory and non-equilibrium Green's functions
SP  - 31 / A18.00002
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_2677
ER  - 

@conference{
author = "Popov, Igor and Sanvito, Stefano and Stamenova, Maria and Rungger, Ivan",
year = "2013",
abstract = "The spin-transfer torque (STT) exerted on a magnetic layer by a spin-polarized current represents a powerful handle to manipulate the magnetization. This
can make magnetic random access memories a reality. We have now implemented STTs in the electron transport code Smeagol (www.smeagol.tcd.ie), which
combines density functional theory with the non-equilibrium transport formalism. In particular we are able to compute the STT both in the linear response limit
and at finite bias, and for magnets with an arbitrary complex electronic structure, including spin-orbit interaction. Examples will be provided for both magnetic
tunnel junctions and spin-polarized scanning tunnel microscopy of magnetic ions on non-magnetic surfaces.",
publisher = "American Physical Society",
journal = "American Physical Society, APS March Meeting 2013, March 18-22, 2013",
title = "Spin-transfer torque at finite bias from density functional theory and non-equilibrium Green's functions",
pages = "31 / A18.00002",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_2677"
}

Popov, I., Sanvito, S., Stamenova, M.,& Rungger, I.. (2013). Spin-transfer torque at finite bias from density functional theory and non-equilibrium Green's functions. in American Physical Society, APS March Meeting 2013, March 18-22, 2013
American Physical Society., 31 / A18.00002.
https://hdl.handle.net/21.15107/rcub_rimsi_2677

Popov I, Sanvito S, Stamenova M, Rungger I. Spin-transfer torque at finite bias from density functional theory and non-equilibrium Green's functions. in American Physical Society, APS March Meeting 2013, March 18-22, 2013. 2013;:31 / A18.00002.
https://hdl.handle.net/21.15107/rcub_rimsi_2677 .

Popov, Igor, Sanvito, Stefano, Stamenova, Maria, Rungger, Ivan, "Spin-transfer torque at finite bias from density functional theory and non-equilibrium Green's functions" in American Physical Society, APS March Meeting 2013, March 18-22, 2013 (2013):31 / A18.00002,
https://hdl.handle.net/21.15107/rcub_rimsi_2677 .

TY  - JOUR
AU  - Popov, Igor
AU  - Baadji, Nadjib
AU  - Sanvito, Stefano
PY  - 2012
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/565
AB  - We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB6. A boron vacancy produces an almost one dimensional extended molecular orbital, which is responsible for the magnetic moment formation. Then, long-range magnetic order can emerge from the overlap of such orbitals above percolation threshold. Although there is a finite density of states at the Fermi level, the localized nature of the charge density causes an inefficient electron screening. We find that the Mg2+ ions can displace from the center of their cubic cage, thus generating electrical dipoles. In the ground state these order in an antiferroelectric configuration. If proved experimentally, this will be the first material without d or f electrons displaying the coexistence of magnetic and electric order.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review Letters
T1  - Magnetism and Antiferroelectricity in MgB6
IS  - 10
VL  - 108
DO  - 10.1103/PhysRevLett.108.107205
ER  - 

@article{
author = "Popov, Igor and Baadji, Nadjib and Sanvito, Stefano",
year = "2012",
abstract = "We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB6. A boron vacancy produces an almost one dimensional extended molecular orbital, which is responsible for the magnetic moment formation. Then, long-range magnetic order can emerge from the overlap of such orbitals above percolation threshold. Although there is a finite density of states at the Fermi level, the localized nature of the charge density causes an inefficient electron screening. We find that the Mg2+ ions can displace from the center of their cubic cage, thus generating electrical dipoles. In the ground state these order in an antiferroelectric configuration. If proved experimentally, this will be the first material without d or f electrons displaying the coexistence of magnetic and electric order.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review Letters",
title = "Magnetism and Antiferroelectricity in MgB6",
number = "10",
volume = "108",
doi = "10.1103/PhysRevLett.108.107205"
}

Popov, I., Baadji, N.,& Sanvito, S.. (2012). Magnetism and Antiferroelectricity in MgB6. in Physical Review Letters
Amer Physical Soc, College Pk., 108(10).
https://doi.org/10.1103/PhysRevLett.108.107205

Popov I, Baadji N, Sanvito S. Magnetism and Antiferroelectricity in MgB6. in Physical Review Letters. 2012;108(10).
doi:10.1103/PhysRevLett.108.107205 .

Popov, Igor, Baadji, Nadjib, Sanvito, Stefano, "Magnetism and Antiferroelectricity in MgB6" in Physical Review Letters, 108, no. 10 (2012),
https://doi.org/10.1103/PhysRevLett.108.107205 . .

TY  - JOUR
AU  - Erdogan, E.
AU  - Popov, Igor
AU  - Enyashin, Andrey N.
AU  - Seifert, Gotthard
PY  - 2012
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/519
AB  - We report about results from density functional based calculations on structural, electronic and transport properties of one-dimensional MoS2 nanoribbons with different widths and passivation of their edges. The edge passivation influences the electronic and transport properties of the nanoribbons. This holds especially for nanoribbons with zigzag edges. Nearly independent from the passivation the armchair MoS2 nanoribbons are semiconductors and their band gaps exhibit an almost constant value of 0.42 eV. Our results illustrate clearly the edge priority on the electronic properties of MoS2 nanoribbons and indicate problems for doping of MoS2 nanoribbons.
PB  - Springer, New York
T2  - European Physical Journal B
T1  - Transport properties of MoS2 nanoribbons: edge priority
IS  - 1
VL  - 85
DO  - 10.1140/epjb/e2011-20456-7
ER  - 

@article{
author = "Erdogan, E. and Popov, Igor and Enyashin, Andrey N. and Seifert, Gotthard",
year = "2012",
abstract = "We report about results from density functional based calculations on structural, electronic and transport properties of one-dimensional MoS2 nanoribbons with different widths and passivation of their edges. The edge passivation influences the electronic and transport properties of the nanoribbons. This holds especially for nanoribbons with zigzag edges. Nearly independent from the passivation the armchair MoS2 nanoribbons are semiconductors and their band gaps exhibit an almost constant value of 0.42 eV. Our results illustrate clearly the edge priority on the electronic properties of MoS2 nanoribbons and indicate problems for doping of MoS2 nanoribbons.",
publisher = "Springer, New York",
journal = "European Physical Journal B",
title = "Transport properties of MoS2 nanoribbons: edge priority",
number = "1",
volume = "85",
doi = "10.1140/epjb/e2011-20456-7"
}

Erdogan, E., Popov, I., Enyashin, A. N.,& Seifert, G.. (2012). Transport properties of MoS2 nanoribbons: edge priority. in European Physical Journal B
Springer, New York., 85(1).
https://doi.org/10.1140/epjb/e2011-20456-7

Erdogan E, Popov I, Enyashin AN, Seifert G. Transport properties of MoS2 nanoribbons: edge priority. in European Physical Journal B. 2012;85(1).
doi:10.1140/epjb/e2011-20456-7 .

Erdogan, E., Popov, Igor, Enyashin, Andrey N., Seifert, Gotthard, "Transport properties of MoS2 nanoribbons: edge priority" in European Physical Journal B, 85, no. 1 (2012),
https://doi.org/10.1140/epjb/e2011-20456-7 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Seifert, Gotthard
AU  - Tomanek, David
PY  - 2012
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/516
AB  - Studying the reason why single-layer molybdenum disulfide (MoS2) appears to fall short of its promising potential in flexible nanoelectronics, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS2/metal contacts, we perform ab initio density functional theory calculations for the geometry, bonding, and electronic structure of the contact region. We find that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS2 and propose Ti as a representative example of suitable alternative electrode materials.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review Letters
T1  - Designing Electrical Contacts to MoS2 Monolayers: A Computational Study
IS  - 15
VL  - 108
DO  - 10.1103/PhysRevLett.108.156802
ER  - 

@article{
author = "Popov, Igor and Seifert, Gotthard and Tomanek, David",
year = "2012",
abstract = "Studying the reason why single-layer molybdenum disulfide (MoS2) appears to fall short of its promising potential in flexible nanoelectronics, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of MoS2/metal contacts, we perform ab initio density functional theory calculations for the geometry, bonding, and electronic structure of the contact region. We find that the most common contact metal (Au) is rather inefficient for electron injection into single-layer MoS2 and propose Ti as a representative example of suitable alternative electrode materials.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review Letters",
title = "Designing Electrical Contacts to MoS2 Monolayers: A Computational Study",
number = "15",
volume = "108",
doi = "10.1103/PhysRevLett.108.156802"
}

Popov, I., Seifert, G.,& Tomanek, D.. (2012). Designing Electrical Contacts to MoS2 Monolayers: A Computational Study. in Physical Review Letters
Amer Physical Soc, College Pk., 108(15).
https://doi.org/10.1103/PhysRevLett.108.156802

Popov I, Seifert G, Tomanek D. Designing Electrical Contacts to MoS2 Monolayers: A Computational Study. in Physical Review Letters. 2012;108(15).
doi:10.1103/PhysRevLett.108.156802 .

Popov, Igor, Seifert, Gotthard, Tomanek, David, "Designing Electrical Contacts to MoS2 Monolayers: A Computational Study" in Physical Review Letters, 108, no. 15 (2012),
https://doi.org/10.1103/PhysRevLett.108.156802 . .

TY  - JOUR
AU  - Erdogan, E.
AU  - Popov, Igor
AU  - Seifert, Gotthard
PY  - 2011
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/498
AB  - We report a systematic research on structural, electronic, and transport properties of a variety of graphene nanoribbon (GNR) break junctions, with different widths and edge chiralities. Our extensive molecular dynamics simulations provide insight into a variety of possible geometries of the break junctions that are obtained by stretching of the graphene ribbons beyond their breaking points. One or more carbon chains can emerge as structural bridges in the junctions. All investigated ruptured systems obey conduction gaps even when their geometries significantly differ by the number of the bridging chains and the variety of their contacts with GNR electrodes.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Robust electronic and transport properties of graphene break nanojunctions
IS  - 24
VL  - 83
DO  - 10.1103/PhysRevB.83.245417
ER  - 

@article{
author = "Erdogan, E. and Popov, Igor and Seifert, Gotthard",
year = "2011",
abstract = "We report a systematic research on structural, electronic, and transport properties of a variety of graphene nanoribbon (GNR) break junctions, with different widths and edge chiralities. Our extensive molecular dynamics simulations provide insight into a variety of possible geometries of the break junctions that are obtained by stretching of the graphene ribbons beyond their breaking points. One or more carbon chains can emerge as structural bridges in the junctions. All investigated ruptured systems obey conduction gaps even when their geometries significantly differ by the number of the bridging chains and the variety of their contacts with GNR electrodes.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Robust electronic and transport properties of graphene break nanojunctions",
number = "24",
volume = "83",
doi = "10.1103/PhysRevB.83.245417"
}

Erdogan, E., Popov, I.,& Seifert, G.. (2011). Robust electronic and transport properties of graphene break nanojunctions. in Physical Review B
Amer Physical Soc, College Pk., 83(24).
https://doi.org/10.1103/PhysRevB.83.245417

Erdogan E, Popov I, Seifert G. Robust electronic and transport properties of graphene break nanojunctions. in Physical Review B. 2011;83(24).
doi:10.1103/PhysRevB.83.245417 .

Erdogan, E., Popov, Igor, Seifert, Gotthard, "Robust electronic and transport properties of graphene break nanojunctions" in Physical Review B, 83, no. 24 (2011),
https://doi.org/10.1103/PhysRevB.83.245417 . .

TY  - JOUR
AU  - Erdogan, E.
AU  - Popov, Igor
AU  - Rocha, C. G.
AU  - Cuniberti, G.
AU  - Roche, S.
AU  - Seifert, Gotthard
PY  - 2011
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/492
AB  - The electrical response of graphene-based materials can be tailored under mechanical stress. We report different switching behaviors that take place in mechanically deformed graphene nanoribbons prior to the breakage of the junction. By performing tight-binding molecular dynamics, the study of structural changes of graphene nanoribbons with different widths is achieved, revealing that carbon chains are the ultimate bridges before the junction breaks. The electronic and transport calculations show that binary ON/OFF states can be switched prior to and during breakage depending on the atomic details of the nanoribbon. This work supports the interpretation of recent experiments on nonvolatile memory element engineering based on graphene break junctions.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review B
T1  - Engineering carbon chains from mechanically stretched graphene-based materials
IS  - 4
VL  - 83
DO  - 10.1103/PhysRevB.83.041401
ER  - 

@article{
author = "Erdogan, E. and Popov, Igor and Rocha, C. G. and Cuniberti, G. and Roche, S. and Seifert, Gotthard",
year = "2011",
abstract = "The electrical response of graphene-based materials can be tailored under mechanical stress. We report different switching behaviors that take place in mechanically deformed graphene nanoribbons prior to the breakage of the junction. By performing tight-binding molecular dynamics, the study of structural changes of graphene nanoribbons with different widths is achieved, revealing that carbon chains are the ultimate bridges before the junction breaks. The electronic and transport calculations show that binary ON/OFF states can be switched prior to and during breakage depending on the atomic details of the nanoribbon. This work supports the interpretation of recent experiments on nonvolatile memory element engineering based on graphene break junctions.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review B",
title = "Engineering carbon chains from mechanically stretched graphene-based materials",
number = "4",
volume = "83",
doi = "10.1103/PhysRevB.83.041401"
}

Erdogan, E., Popov, I., Rocha, C. G., Cuniberti, G., Roche, S.,& Seifert, G.. (2011). Engineering carbon chains from mechanically stretched graphene-based materials. in Physical Review B
Amer Physical Soc, College Pk., 83(4).
https://doi.org/10.1103/PhysRevB.83.041401

Erdogan E, Popov I, Rocha CG, Cuniberti G, Roche S, Seifert G. Engineering carbon chains from mechanically stretched graphene-based materials. in Physical Review B. 2011;83(4).
doi:10.1103/PhysRevB.83.041401 .

Erdogan, E., Popov, Igor, Rocha, C. G., Cuniberti, G., Roche, S., Seifert, Gotthard, "Engineering carbon chains from mechanically stretched graphene-based materials" in Physical Review B, 83, no. 4 (2011),
https://doi.org/10.1103/PhysRevB.83.041401 . .

TY  - JOUR
AU  - Enyashin, Andrey N.
AU  - Yadgarov, Lena
AU  - Houben, Lothar
AU  - Popov, Igor
AU  - Weidenbach, Marc
AU  - Tenne, Reshef
AU  - Bar-Sadan, Maya
AU  - Seifert, Gotthard
PY  - 2011
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/441
AB  - The phenomenon of a partial 2H -> 1T phase transition within multiwalled WS2 nanotubes under substitutional rhenium doping is discovered by means of high-resolution transmission electron microscopy. Using density-functional tight-binding calculations for the related MoS2 compound, we consider a possible origin of this phase transition, which was known formerly only for WS2 and MoS2 intercalated by alkali metals. An interplay between the stability of layered or nanotubular forms of 2H and IT allotropes is found to be intimately related with their electronic structures and electro-donating ability of an impurity.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Physical Chemistry C
T1  - New Route for Stabilization of 1T-WS2 and MoS2 Phases
EP  - 24591
IS  - 50
SP  - 24586
VL  - 115
DO  - 10.1021/jp2076325
ER  - 

@article{
author = "Enyashin, Andrey N. and Yadgarov, Lena and Houben, Lothar and Popov, Igor and Weidenbach, Marc and Tenne, Reshef and Bar-Sadan, Maya and Seifert, Gotthard",
year = "2011",
abstract = "The phenomenon of a partial 2H -> 1T phase transition within multiwalled WS2 nanotubes under substitutional rhenium doping is discovered by means of high-resolution transmission electron microscopy. Using density-functional tight-binding calculations for the related MoS2 compound, we consider a possible origin of this phase transition, which was known formerly only for WS2 and MoS2 intercalated by alkali metals. An interplay between the stability of layered or nanotubular forms of 2H and IT allotropes is found to be intimately related with their electronic structures and electro-donating ability of an impurity.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Physical Chemistry C",
title = "New Route for Stabilization of 1T-WS2 and MoS2 Phases",
pages = "24591-24586",
number = "50",
volume = "115",
doi = "10.1021/jp2076325"
}

Enyashin, A. N., Yadgarov, L., Houben, L., Popov, I., Weidenbach, M., Tenne, R., Bar-Sadan, M.,& Seifert, G.. (2011). New Route for Stabilization of 1T-WS2 and MoS2 Phases. in Journal of Physical Chemistry C
Amer Chemical Soc, Washington., 115(50), 24586-24591.
https://doi.org/10.1021/jp2076325

Enyashin AN, Yadgarov L, Houben L, Popov I, Weidenbach M, Tenne R, Bar-Sadan M, Seifert G. New Route for Stabilization of 1T-WS2 and MoS2 Phases. in Journal of Physical Chemistry C. 2011;115(50):24586-24591.
doi:10.1021/jp2076325 .

Enyashin, Andrey N., Yadgarov, Lena, Houben, Lothar, Popov, Igor, Weidenbach, Marc, Tenne, Reshef, Bar-Sadan, Maya, Seifert, Gotthard, "New Route for Stabilization of 1T-WS2 and MoS2 Phases" in Journal of Physical Chemistry C, 115, no. 50 (2011):24586-24591,
https://doi.org/10.1021/jp2076325 . .

TY  - CONF
AU  - Popov, Igor
AU  - Baadji, Nadjib
AU  - Sanvito, Stefano
PY  - 2010
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/2663
AB  - Hexaborides, MB6 (M=Ca, Sr, Ba), have attracted considerable attention after the observation
of a weak ferromagnetism not involving partially filled d or f orbitals. High melting point,
chemical stability and high hardness are among other properties which raised the interest in
these compounds. Although the above mentioned systems were thoroughly investigated theoretically and experimentally, the properties of the lighter member of the family, namely MgB6,
are largely unknown so far. Our spin-polarized calculations, based on DFT at GGA level, predict multiferroicity in MgB6, which is unique in this class of materials. In fact, MgB6 displays a weak magnetic moment associated to boron vacancies, similar to the ferromagnetism in the related CaB6 and SrB6. In addition, a small Mg cations shift off the center of the simple cubic elementary unit cell breaks the central symmetry and yields the relatively large net electric dipole moment of 7.7 Debye per unit cell. Long range Coulombic interaction lowers the energy of the system further by arranging the dipoles in antiferroelectric order.
PB  - Bonn, Gustav-Stresemann-Institut, Germany
C3  - Computational Magnetism and Spintronics 2010 Workshop
T1  - Multiferroicity of magnesium hexaboride
SP  - 22
UR  - https://hdl.handle.net/21.15107/rcub_rimsi_2663
ER  - 

@conference{
author = "Popov, Igor and Baadji, Nadjib and Sanvito, Stefano",
year = "2010",
abstract = "Hexaborides, MB6 (M=Ca, Sr, Ba), have attracted considerable attention after the observation
of a weak ferromagnetism not involving partially filled d or f orbitals. High melting point,
chemical stability and high hardness are among other properties which raised the interest in
these compounds. Although the above mentioned systems were thoroughly investigated theoretically and experimentally, the properties of the lighter member of the family, namely MgB6,
are largely unknown so far. Our spin-polarized calculations, based on DFT at GGA level, predict multiferroicity in MgB6, which is unique in this class of materials. In fact, MgB6 displays a weak magnetic moment associated to boron vacancies, similar to the ferromagnetism in the related CaB6 and SrB6. In addition, a small Mg cations shift off the center of the simple cubic elementary unit cell breaks the central symmetry and yields the relatively large net electric dipole moment of 7.7 Debye per unit cell. Long range Coulombic interaction lowers the energy of the system further by arranging the dipoles in antiferroelectric order.",
publisher = "Bonn, Gustav-Stresemann-Institut, Germany",
journal = "Computational Magnetism and Spintronics 2010 Workshop",
title = "Multiferroicity of magnesium hexaboride",
pages = "22",
url = "https://hdl.handle.net/21.15107/rcub_rimsi_2663"
}

Popov, I., Baadji, N.,& Sanvito, S.. (2010). Multiferroicity of magnesium hexaboride. in Computational Magnetism and Spintronics 2010 Workshop
Bonn, Gustav-Stresemann-Institut, Germany., 22.
https://hdl.handle.net/21.15107/rcub_rimsi_2663

Popov I, Baadji N, Sanvito S. Multiferroicity of magnesium hexaboride. in Computational Magnetism and Spintronics 2010 Workshop. 2010;:22.
https://hdl.handle.net/21.15107/rcub_rimsi_2663 .

Popov, Igor, Baadji, Nadjib, Sanvito, Stefano, "Multiferroicity of magnesium hexaboride" in Computational Magnetism and Spintronics 2010 Workshop (2010):22,
https://hdl.handle.net/21.15107/rcub_rimsi_2663 .

TY  - JOUR
AU  - Enyashin, Andrey N.
AU  - Popov, Igor
AU  - Seifert, Gotthard
PY  - 2009
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/351
AB  - The structural properties, the stability and the electronic properties of single-walled ReS2 nanotubes are studied for-the first time using the density-functional tight-binding method (DFTB). It is found, that the properties of these nanotubes are determined essentially by the electronic structure causing unique character of intralayer metal-metal bonding within their walls, which evokes their semiconducting character and the highest stiffness after carbon and BN nanotubes.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Physica Status Solidi B-Basic Solid State Physics
T1  - Stability and electronic properties of rhenium sulfide nanotubes
EP  - 118
IS  - 1
SP  - 114
VL  - 246
DO  - 10.1002/pssb.200844254
ER  - 

@article{
author = "Enyashin, Andrey N. and Popov, Igor and Seifert, Gotthard",
year = "2009",
abstract = "The structural properties, the stability and the electronic properties of single-walled ReS2 nanotubes are studied for-the first time using the density-functional tight-binding method (DFTB). It is found, that the properties of these nanotubes are determined essentially by the electronic structure causing unique character of intralayer metal-metal bonding within their walls, which evokes their semiconducting character and the highest stiffness after carbon and BN nanotubes.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Physica Status Solidi B-Basic Solid State Physics",
title = "Stability and electronic properties of rhenium sulfide nanotubes",
pages = "118-114",
number = "1",
volume = "246",
doi = "10.1002/pssb.200844254"
}

Enyashin, A. N., Popov, I.,& Seifert, G.. (2009). Stability and electronic properties of rhenium sulfide nanotubes. in Physica Status Solidi B-Basic Solid State Physics
Wiley-V C H Verlag Gmbh, Weinheim., 246(1), 114-118.
https://doi.org/10.1002/pssb.200844254

Enyashin AN, Popov I, Seifert G. Stability and electronic properties of rhenium sulfide nanotubes. in Physica Status Solidi B-Basic Solid State Physics. 2009;246(1):114-118.
doi:10.1002/pssb.200844254 .

Enyashin, Andrey N., Popov, Igor, Seifert, Gotthard, "Stability and electronic properties of rhenium sulfide nanotubes" in Physica Status Solidi B-Basic Solid State Physics, 246, no. 1 (2009):114-118,
https://doi.org/10.1002/pssb.200844254 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Pecchia, Alessandro
AU  - Okano, Shinya
AU  - Ranjan, Nitesh
AU  - Di, Carlo, Aldo
AU  - Seifert, Gotthard
PY  - 2008
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/297
AB  - We report unique electronic and transport properties of contacts between a molybdenum sulfide nanowire and a gold electrode. The pointlike contacts exhibit a remarkable transparency for the charge carrier injection, which is the consequence of the "task division" between sulfur and molybdenum atoms at the interface with the gold electrode, where sulfur binds the nanowire to the electrode, and the current flows unperturbed through the direct Au - Mo channels. The unique properties of the analyzed contacts solve some major drawbacks in the molecular electronics devices, such as the difficulties for the current injection from the electrodes into conjugated carbon-based molecules.
PB  - Amer Inst Physics, Melville
T2  - Applied Physics Letters
T1  - Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes
IS  - 8
VL  - 93
DO  - 10.1063/1.2976680
ER  - 

@article{
author = "Popov, Igor and Pecchia, Alessandro and Okano, Shinya and Ranjan, Nitesh and Di, Carlo, Aldo and Seifert, Gotthard",
year = "2008",
abstract = "We report unique electronic and transport properties of contacts between a molybdenum sulfide nanowire and a gold electrode. The pointlike contacts exhibit a remarkable transparency for the charge carrier injection, which is the consequence of the "task division" between sulfur and molybdenum atoms at the interface with the gold electrode, where sulfur binds the nanowire to the electrode, and the current flows unperturbed through the direct Au - Mo channels. The unique properties of the analyzed contacts solve some major drawbacks in the molecular electronics devices, such as the difficulties for the current injection from the electrodes into conjugated carbon-based molecules.",
publisher = "Amer Inst Physics, Melville",
journal = "Applied Physics Letters",
title = "Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes",
number = "8",
volume = "93",
doi = "10.1063/1.2976680"
}

Popov, I., Pecchia, A., Okano, S., Ranjan, N., Di, C. A.,& Seifert, G.. (2008). Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes. in Applied Physics Letters
Amer Inst Physics, Melville., 93(8).
https://doi.org/10.1063/1.2976680

Popov I, Pecchia A, Okano S, Ranjan N, Di CA, Seifert G. Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes. in Applied Physics Letters. 2008;93(8).
doi:10.1063/1.2976680 .

Popov, Igor, Pecchia, Alessandro, Okano, Shinya, Ranjan, Nitesh, Di, Carlo, Aldo, Seifert, Gotthard, "Electronic and transport properties of contacts between molybdenum sulfide nanowires and gold electrodes" in Applied Physics Letters, 93, no. 8 (2008),
https://doi.org/10.1063/1.2976680 . .

TY  - JOUR
AU  - Lehmann, Matthias
AU  - Jahr, Michael
AU  - Donnio, Bertrand
AU  - Graf, Robert
AU  - Gemming, Sibylle
AU  - Popov, Igor
PY  - 2008
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/291
AB  - Star-shaped mesogens with a phloroglucinol or a trimesic acid core and oligobenzoate arms with up to five repeating units have been synthesised. non-conventional mesogens form various columnar mesophases over a broad temperature range. The liquid-crystal phases were characterised by optical microscopy, differential scanning calorimetry, X-ray diffraction, dilatometry and solid-state NMR spectroscopy. In addition to the high-temperature hexagonal columnar phases, the columnar self-assemblies undulate upon cooling and consequently form higher-ordered body-centred orthorhombic columnar 3D structures. A model of E-shaped folded conformers helically displaced along the columns is proposed. Helical preorganisation in the hexagonal phase precedes the transition to the low-temperature phases. Space filling and nano-segregation compete in the self-organisation process, thus aliphatic chains and the polar oligobenzoate scaffold are not perfectly separated in these star-shaped mesogens.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - Chemistry-A European Journal
T1  - Star-shaped oligobenzoates: Non-conventional mesogens forming columnar helical mesophases
EP  - 3576
IS  - 12
SP  - 3562
VL  - 14
DO  - 10.1002/chem.200700922
ER  - 

@article{
author = "Lehmann, Matthias and Jahr, Michael and Donnio, Bertrand and Graf, Robert and Gemming, Sibylle and Popov, Igor",
year = "2008",
abstract = "Star-shaped mesogens with a phloroglucinol or a trimesic acid core and oligobenzoate arms with up to five repeating units have been synthesised. non-conventional mesogens form various columnar mesophases over a broad temperature range. The liquid-crystal phases were characterised by optical microscopy, differential scanning calorimetry, X-ray diffraction, dilatometry and solid-state NMR spectroscopy. In addition to the high-temperature hexagonal columnar phases, the columnar self-assemblies undulate upon cooling and consequently form higher-ordered body-centred orthorhombic columnar 3D structures. A model of E-shaped folded conformers helically displaced along the columns is proposed. Helical preorganisation in the hexagonal phase precedes the transition to the low-temperature phases. Space filling and nano-segregation compete in the self-organisation process, thus aliphatic chains and the polar oligobenzoate scaffold are not perfectly separated in these star-shaped mesogens.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "Chemistry-A European Journal",
title = "Star-shaped oligobenzoates: Non-conventional mesogens forming columnar helical mesophases",
pages = "3576-3562",
number = "12",
volume = "14",
doi = "10.1002/chem.200700922"
}

Lehmann, M., Jahr, M., Donnio, B., Graf, R., Gemming, S.,& Popov, I.. (2008). Star-shaped oligobenzoates: Non-conventional mesogens forming columnar helical mesophases. in Chemistry-A European Journal
Wiley-V C H Verlag Gmbh, Weinheim., 14(12), 3562-3576.
https://doi.org/10.1002/chem.200700922

Lehmann M, Jahr M, Donnio B, Graf R, Gemming S, Popov I. Star-shaped oligobenzoates: Non-conventional mesogens forming columnar helical mesophases. in Chemistry-A European Journal. 2008;14(12):3562-3576.
doi:10.1002/chem.200700922 .

Lehmann, Matthias, Jahr, Michael, Donnio, Bertrand, Graf, Robert, Gemming, Sibylle, Popov, Igor, "Star-shaped oligobenzoates: Non-conventional mesogens forming columnar helical mesophases" in Chemistry-A European Journal, 14, no. 12 (2008):3562-3576,
https://doi.org/10.1002/chem.200700922 . .

TY  - JOUR
AU  - Popov, Igor
AU  - Gemming, Sibylle
AU  - Okano, Shinya
AU  - Ranjan, Nitesh
AU  - Seifert, Gotthard
PY  - 2008
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/272
AB  - We investigate the structural, electronic, and transport properties of mechanically deformed Mo6S6 nanowires using a density-functional based tight binding method extended with a Green's functions formalism. We present two interesting results: first, the properties of the wire are not affected by bending, and second, a metal-insulator transition occurs when the wire is twisted. This indicates that molybdenum sulfide nanowires can be used as a nanocable to flexibly transfer information between electromechanical switches, which can be also constructed from the same wires. Hence, our results suggest the Mo6S6 nanowires as unique building blocks for future nanodevices.
PB  - Amer Chemical Soc, Washington
T2  - Nano Letters
T1  - Electromechanical Switch Based on Mo6S6 Nanowires
EP  - 4097
IS  - 12
SP  - 4093
VL  - 8
DO  - 10.1021/nl801456f
ER  - 

@article{
author = "Popov, Igor and Gemming, Sibylle and Okano, Shinya and Ranjan, Nitesh and Seifert, Gotthard",
year = "2008",
abstract = "We investigate the structural, electronic, and transport properties of mechanically deformed Mo6S6 nanowires using a density-functional based tight binding method extended with a Green's functions formalism. We present two interesting results: first, the properties of the wire are not affected by bending, and second, a metal-insulator transition occurs when the wire is twisted. This indicates that molybdenum sulfide nanowires can be used as a nanocable to flexibly transfer information between electromechanical switches, which can be also constructed from the same wires. Hence, our results suggest the Mo6S6 nanowires as unique building blocks for future nanodevices.",
publisher = "Amer Chemical Soc, Washington",
journal = "Nano Letters",
title = "Electromechanical Switch Based on Mo6S6 Nanowires",
pages = "4097-4093",
number = "12",
volume = "8",
doi = "10.1021/nl801456f"
}

Popov, I., Gemming, S., Okano, S., Ranjan, N.,& Seifert, G.. (2008). Electromechanical Switch Based on Mo6S6 Nanowires. in Nano Letters
Amer Chemical Soc, Washington., 8(12), 4093-4097.
https://doi.org/10.1021/nl801456f

Popov I, Gemming S, Okano S, Ranjan N, Seifert G. Electromechanical Switch Based on Mo6S6 Nanowires. in Nano Letters. 2008;8(12):4093-4097.
doi:10.1021/nl801456f .

Popov, Igor, Gemming, Sibylle, Okano, Shinya, Ranjan, Nitesh, Seifert, Gotthard, "Electromechanical Switch Based on Mo6S6 Nanowires" in Nano Letters, 8, no. 12 (2008):4093-4097,
https://doi.org/10.1021/nl801456f . .

TY  - JOUR
AU  - Popov, Igor
AU  - Yang, Teng
AU  - Berber, Savas
AU  - Seifert, Gotthard
AU  - Tomanek, David
PY  - 2007
UR  - http://rimsi.imsi.bg.ac.rs/handle/123456789/231
AB  - We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green's function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.
PB  - Amer Physical Soc, College Pk
T2  - Physical Review Letters
T1  - Unique structural and transport properties of molybdenum chalcohalide nanowires
IS  - 8
VL  - 99
DO  - 10.1103/PhysRevLett.99.085503
ER  - 

@article{
author = "Popov, Igor and Yang, Teng and Berber, Savas and Seifert, Gotthard and Tomanek, David",
year = "2007",
abstract = "We combine ab initio density functional and quantum transport calculations based on the nonequilibrium Green's function formalism to compare structural, electronic, and transport properties of Mo6S6-xIx nanowires with carbon nanotubes. We find systems with x=2 to be particularly stable and rigid, with their electronic structure and conductance close to that of metallic (13,13) single-wall carbon nanotubes. Mo6S6-xIx nanowires are conductive irrespective of their structure, more easily separable than carbon nanotubes, and capable of forming ideal contacts to Au leads through thio groups.",
publisher = "Amer Physical Soc, College Pk",
journal = "Physical Review Letters",
title = "Unique structural and transport properties of molybdenum chalcohalide nanowires",
number = "8",
volume = "99",
doi = "10.1103/PhysRevLett.99.085503"
}

Popov, I., Yang, T., Berber, S., Seifert, G.,& Tomanek, D.. (2007). Unique structural and transport properties of molybdenum chalcohalide nanowires. in Physical Review Letters
Amer Physical Soc, College Pk., 99(8).
https://doi.org/10.1103/PhysRevLett.99.085503

Popov I, Yang T, Berber S, Seifert G, Tomanek D. Unique structural and transport properties of molybdenum chalcohalide nanowires. in Physical Review Letters. 2007;99(8).
doi:10.1103/PhysRevLett.99.085503 .

Popov, Igor, Yang, Teng, Berber, Savas, Seifert, Gotthard, Tomanek, David, "Unique structural and transport properties of molybdenum chalcohalide nanowires" in Physical Review Letters, 99, no. 8 (2007),
https://doi.org/10.1103/PhysRevLett.99.085503 . .