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 Full article
| Journal |
Mendeleev Communications
ISSN: 1364-551X , E-ISSN: 0959-9436 |
||
|---|---|---|---|
| Output data | Year: 2021, Volume: 31, Number: 4, Pages: 532-535 Pages count : 4 DOI: 10.1016/j.mencom.2021.07.032 | ||
| Authors |
|
||
| Affiliations |
|
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.
Cite:
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. V.31. N4. P.532-535. DOI: 10.1016/j.mencom.2021.07.032 WOS Scopus OpenAlex
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. V.31. N4. P.532-535. DOI: 10.1016/j.mencom.2021.07.032 WOS Scopus OpenAlex
Identifiers:
| Web of science: | WOS:000687981200032 |
| Scopus: | 2-s2.0-85113672470 |
| OpenAlex: | W3193723282 |