Effect of spin polarization and supercell size on specific energy and electronic structure of MoS2 edge calculated by DFT method in the plane-wave basis
Тип публикации: Journal Article
Дата публикации: 2021-07-01
scimago Q3
wos Q3
БС1
SJR: 0.305
CiteScore: 3.0
Impact factor: 1.7
ISSN: 09599436, 1364551X
General Chemistry
Краткое описание
The effect of supercell size in the ribbon model of molybdenum disulfide edge on the cell electronic structure and specific energy was investigated, with and without spin polarization. The differences found were discussed in terms of electron count. Diagnostic criteria for the model applicability and the effect of opposite edge were discussed.
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Permyakov E. A., Maksimov V. N., Kogan V. M. Effect of spin polarization and supercell size on specific energy and electronic structure of MoS2 edge calculated by DFT method in the plane-wave basis // Mendeleev Communications. 2021. Vol. 31. No. 4. pp. 532-535.
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Permyakov E. A., Maksimov V. N., Kogan V. M. Effect of spin polarization and supercell size on specific energy and electronic structure of MoS2 edge calculated by DFT method in the plane-wave basis // Mendeleev Communications. 2021. Vol. 31. No. 4. pp. 532-535.
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TY - JOUR
DO - 10.1016/j.mencom.2021.07.032
UR - https://doi.org/10.1016/j.mencom.2021.07.032
TI - Effect of spin polarization and supercell size on specific energy and electronic structure of MoS2 edge calculated by DFT method in the plane-wave basis
T2 - Mendeleev Communications
AU - Permyakov, Eugenii A
AU - Maksimov, V. N.
AU - Kogan, Victor M
PY - 2021
DA - 2021/07/01
PB - OOO Zhurnal "Mendeleevskie Soobshcheniya"
SP - 532-535
IS - 4
VL - 31
SN - 0959-9436
SN - 1364-551X
ER -
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@article{2021_Permyakov,
author = {Eugenii A Permyakov and V. N. Maksimov and Victor M Kogan},
title = {Effect of spin polarization and supercell size on specific energy and electronic structure of MoS2 edge calculated by DFT method in the plane-wave basis},
journal = {Mendeleev Communications},
year = {2021},
volume = {31},
publisher = {OOO Zhurnal "Mendeleevskie Soobshcheniya"},
month = {jul},
url = {https://doi.org/10.1016/j.mencom.2021.07.032},
number = {4},
pages = {532--535},
doi = {10.1016/j.mencom.2021.07.032}
}
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Permyakov, Eugenii A., et al. “Effect of spin polarization and supercell size on specific energy and electronic structure of MoS2 edge calculated by DFT method in the plane-wave basis.” Mendeleev Communications, vol. 31, no. 4, Jul. 2021, pp. 532-535. https://doi.org/10.1016/j.mencom.2021.07.032.