Enhancement of Electron-Phonon Coupling in Alkali-Doped Graphene and Thin MgB2 Layers
2017
Конференцијски прилог (Објављена верзија)
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ICTP - International Center for Theoretical Physics, Trieste, Italy
Метаподаци
Приказ свих података о документуАпстракт
We present first principle investigation of enhancement of the electron-phonon coupling of superconducting alkali-doped graphene (e.g. LiC6-mono) and thin layers of MgB2 using density functional theory (DFT). These systems resemble in many ways, not only in geometry but as well as in electronic structure. Namely, like in alkali-C6, where we have carbon hexagons with alkali adatom in the hollow site, in MgB2 there are boron hexagons with Mg in hollow site. For instance, both theoretical and experimental studies of LiC6-mono proved a possibility of superconductivity in doped graphene. Continuing this investigation, we explored an enhancement of electron-phonon coupling and the raise of critical temperature in LiC6-mono. Inspired by similarity of intercalated graphite with MgB2, we studied the electron-phonon coupling in MgB2 thin films. We used ab-initio calculations of phonon dispersion and electron-phonon-coupling within framework of DFT using Quantum Espresso. Our research included do...pant and strain effects on an enhancement of electron-phonon coupling. We demonstrated an increase of electron-phonon coupling and critical temperatures.
Кључне речи:
Electronic properties / structural properties / Density functional theory / MgB2 / Electron-phonon couplingИзвор:
18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods, 2017, 58-Издавач:
- ICTP - International Center for Theoretical Physics, Trieste, Italy
Институција/група
Institut za multidisciplinarna istraživanjaTY - CONF AU - Pešić, Jelena AU - Popov, Igor AU - Damljanović, Vladimir AU - Gajić, Radoš PY - 2017 UR - http://rimsi.imsi.bg.ac.rs/handle/123456789/3088 AB - We present first principle investigation of enhancement of the electron-phonon coupling of superconducting alkali-doped graphene (e.g. LiC6-mono) and thin layers of MgB2 using density functional theory (DFT). These systems resemble in many ways, not only in geometry but as well as in electronic structure. Namely, like in alkali-C6, where we have carbon hexagons with alkali adatom in the hollow site, in MgB2 there are boron hexagons with Mg in hollow site. For instance, both theoretical and experimental studies of LiC6-mono proved a possibility of superconductivity in doped graphene. Continuing this investigation, we explored an enhancement of electron-phonon coupling and the raise of critical temperature in LiC6-mono. Inspired by similarity of intercalated graphite with MgB2, we studied the electron-phonon coupling in MgB2 thin films. We used ab-initio calculations of phonon dispersion and electron-phonon-coupling within framework of DFT using Quantum Espresso. Our research included dopant and strain effects on an enhancement of electron-phonon coupling. We demonstrated an increase of electron-phonon coupling and critical temperatures. PB - ICTP - International Center for Theoretical Physics, Trieste, Italy C3 - 18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods T1 - Enhancement of Electron-Phonon Coupling in Alkali-Doped Graphene and Thin MgB2 Layers SP - 58 UR - https://hdl.handle.net/21.15107/rcub_rimsi_3088 ER -
@conference{ author = "Pešić, Jelena and Popov, Igor and Damljanović, Vladimir and Gajić, Radoš", year = "2017", abstract = "We present first principle investigation of enhancement of the electron-phonon coupling of superconducting alkali-doped graphene (e.g. LiC6-mono) and thin layers of MgB2 using density functional theory (DFT). These systems resemble in many ways, not only in geometry but as well as in electronic structure. Namely, like in alkali-C6, where we have carbon hexagons with alkali adatom in the hollow site, in MgB2 there are boron hexagons with Mg in hollow site. For instance, both theoretical and experimental studies of LiC6-mono proved a possibility of superconductivity in doped graphene. Continuing this investigation, we explored an enhancement of electron-phonon coupling and the raise of critical temperature in LiC6-mono. Inspired by similarity of intercalated graphite with MgB2, we studied the electron-phonon coupling in MgB2 thin films. We used ab-initio calculations of phonon dispersion and electron-phonon-coupling within framework of DFT using Quantum Espresso. Our research included dopant and strain effects on an enhancement of electron-phonon coupling. We demonstrated an increase of electron-phonon coupling and critical temperatures.", publisher = "ICTP - International Center for Theoretical Physics, Trieste, Italy", journal = "18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods", title = "Enhancement of Electron-Phonon Coupling in Alkali-Doped Graphene and Thin MgB2 Layers", pages = "58", url = "https://hdl.handle.net/21.15107/rcub_rimsi_3088" }
Pešić, J., Popov, I., Damljanović, V.,& Gajić, R.. (2017). Enhancement of Electron-Phonon Coupling in Alkali-Doped Graphene and Thin MgB2 Layers. in 18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods ICTP - International Center for Theoretical Physics, Trieste, Italy., 58. https://hdl.handle.net/21.15107/rcub_rimsi_3088
Pešić J, Popov I, Damljanović V, Gajić R. Enhancement of Electron-Phonon Coupling in Alkali-Doped Graphene and Thin MgB2 Layers. in 18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods. 2017;:58. https://hdl.handle.net/21.15107/rcub_rimsi_3088 .
Pešić, Jelena, Popov, Igor, Damljanović, Vladimir, Gajić, Radoš, "Enhancement of Electron-Phonon Coupling in Alkali-Doped Graphene and Thin MgB2 Layers" in 18th International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods (2017):58, https://hdl.handle.net/21.15107/rcub_rimsi_3088 .