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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

Evgenii Aleksandrovich Permyakov 1
Evgenii Aleksandrovich Permyakov
, 
Vladimir Vladimirovich Maximov 1
Vladimir Vladimirovich Maximov
, 
10.1016/j.mencom.2021.07.032
Published 2021-07-07
Communication , Volume 31, Issue 4, 532-535
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Permyakov E. A., Maximov V. V., 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.
GOST all authors (up to 50) Copy
Permyakov E. A., Maximov V. V., 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://mendcomm.colab.ws/publications/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, Evgenii Aleksandrovich
AU - Maximov, Vladimir Vladimirovich
AU - Kogan, Victor Mironovich
PY - 2021
DA - 2021/07/07
PB - Mendeleev Communications
SP - 532-535
IS - 4
VL - 31
ER -
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@article{2021_Permyakov,
author = {Evgenii Aleksandrovich Permyakov and Vladimir Vladimirovich Maximov and Victor Mironovich 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 = {Mendeleev Communications},
month = {Jul},
url = {https://mendcomm.colab.ws/publications/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, Evgenii Aleksandrovich, 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://mendcomm.colab.ws/publications/10.1016/j.mencom.2021.07.032.

Abstract

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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