Bonding nature in Mg doped ZnO system - charge density topology approach
2019
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Конференцијски прилог (Објављена верзија)
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Doping of semiconductors is commonly used for tailoring electrical, magnetic,
optical and structural properties of ceramic materials. Understanding the
effect of doping on stability of the material is important in order to improve
the process and obtain targeted properties. Commonly used approach for
determining energy contribution of doping is based on comparing the heat of
formation of doped and undoped crystals. Our idea is to go beyond this
thermodynamic approach and determine energy contribution of each particle
in bulk structure.
Doped zinc oxide has been a subject of many studies concerning doping, and
this makes it a good choice to compare our results to pervious findings.
Magnesium as an isovalent dopant makes the model simpler for
computation, and Mg-doped zinc oxide has been previously studied in both
theory and experiment. Our assumption was that periodic placement of
dopants would lower the energy of the system compared to a random
placement of dopants. There...fore, a supercell model replicated in 3D space
has been used. The model is made of eight unit cells (2×2×2) with a single
zinc replaced with magnesium (6.25 at%). Our aim is to determine energy
contribution of both, a zinc in pure zinc oxide structure and of magnesium in
doped supercell. We combined linearized augmented planewave (LAPW)
method with quantum theory of atoms in molecules (QTAIM). This approach
enables us to determine the effect of doping on stability of the structure.
Various methods that extend beyond DFT, like LDA+U Hubbard approach and
hybrid functionals for exact description of exchange term in the Hamiltonian
of the system are used to determine precise electronic structure, while
QTAIM-based partition of supercell space allows us to calculate various
integral contributions (charge density, energy) of each particle taking any site
in the supercell.
Кључне речи:
computational chemistry, doping, ZnO, crystallographyИзвор:
2019Издавач:
- Ruđer Bošković Institute
Институција/група
Institut za multidisciplinarna istraživanjaTY - CONF AU - Jelić, Stefan AU - Novaković, Nikola AU - Branković, Zorica AU - Branković, Goran PY - 2019 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/3057 AB - Doping of semiconductors is commonly used for tailoring electrical, magnetic, optical and structural properties of ceramic materials. Understanding the effect of doping on stability of the material is important in order to improve the process and obtain targeted properties. Commonly used approach for determining energy contribution of doping is based on comparing the heat of formation of doped and undoped crystals. Our idea is to go beyond this thermodynamic approach and determine energy contribution of each particle in bulk structure. Doped zinc oxide has been a subject of many studies concerning doping, and this makes it a good choice to compare our results to pervious findings. Magnesium as an isovalent dopant makes the model simpler for computation, and Mg-doped zinc oxide has been previously studied in both theory and experiment. Our assumption was that periodic placement of dopants would lower the energy of the system compared to a random placement of dopants. Therefore, a supercell model replicated in 3D space has been used. The model is made of eight unit cells (2×2×2) with a single zinc replaced with magnesium (6.25 at%). Our aim is to determine energy contribution of both, a zinc in pure zinc oxide structure and of magnesium in doped supercell. We combined linearized augmented planewave (LAPW) method with quantum theory of atoms in molecules (QTAIM). This approach enables us to determine the effect of doping on stability of the structure. Various methods that extend beyond DFT, like LDA+U Hubbard approach and hybrid functionals for exact description of exchange term in the Hamiltonian of the system are used to determine precise electronic structure, while QTAIM-based partition of supercell space allows us to calculate various integral contributions (charge density, energy) of each particle taking any site in the supercell. PB - Ruđer Bošković Institute T1 - Bonding nature in Mg doped ZnO system - charge density topology approach UR - https://hdl.handle.net/21.15107/rcub_rimsi_3057 ER -
@conference{ author = "Jelić, Stefan and Novaković, Nikola and Branković, Zorica and Branković, Goran", year = "2019", abstract = "Doping of semiconductors is commonly used for tailoring electrical, magnetic, optical and structural properties of ceramic materials. Understanding the effect of doping on stability of the material is important in order to improve the process and obtain targeted properties. Commonly used approach for determining energy contribution of doping is based on comparing the heat of formation of doped and undoped crystals. Our idea is to go beyond this thermodynamic approach and determine energy contribution of each particle in bulk structure. Doped zinc oxide has been a subject of many studies concerning doping, and this makes it a good choice to compare our results to pervious findings. Magnesium as an isovalent dopant makes the model simpler for computation, and Mg-doped zinc oxide has been previously studied in both theory and experiment. Our assumption was that periodic placement of dopants would lower the energy of the system compared to a random placement of dopants. Therefore, a supercell model replicated in 3D space has been used. The model is made of eight unit cells (2×2×2) with a single zinc replaced with magnesium (6.25 at%). Our aim is to determine energy contribution of both, a zinc in pure zinc oxide structure and of magnesium in doped supercell. We combined linearized augmented planewave (LAPW) method with quantum theory of atoms in molecules (QTAIM). This approach enables us to determine the effect of doping on stability of the structure. Various methods that extend beyond DFT, like LDA+U Hubbard approach and hybrid functionals for exact description of exchange term in the Hamiltonian of the system are used to determine precise electronic structure, while QTAIM-based partition of supercell space allows us to calculate various integral contributions (charge density, energy) of each particle taking any site in the supercell.", publisher = "Ruđer Bošković Institute", title = "Bonding nature in Mg doped ZnO system - charge density topology approach", url = "https://hdl.handle.net/21.15107/rcub_rimsi_3057" }
Jelić, S., Novaković, N., Branković, Z.,& Branković, G.. (2019). Bonding nature in Mg doped ZnO system - charge density topology approach. Ruđer Bošković Institute.. https://hdl.handle.net/21.15107/rcub_rimsi_3057
Jelić S, Novaković N, Branković Z, Branković G. Bonding nature in Mg doped ZnO system - charge density topology approach. 2019;. https://hdl.handle.net/21.15107/rcub_rimsi_3057 .
Jelić, Stefan, Novaković, Nikola, Branković, Zorica, Branković, Goran, "Bonding nature in Mg doped ZnO system - charge density topology approach" (2019), https://hdl.handle.net/21.15107/rcub_rimsi_3057 .