E. A. Permyakov, V. V. Maximov, V. M. Kogan, “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 Commun., 31:4 (2021), 532

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Mendeleev Communications, 2021, Volume 31, Issue 4, Pages 532–535
DOI: https://doi.org/10.1016/j.mencom.2021.07.032 (Mi mendc980)

This article is cited in 8 scientific papers (total in 8 papers)

Communications

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

E. A. Permyakov, V. V. Maximov, V. M. Kogan

N.D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, Moscow, Russian Federation

Full-text PDF (346 kB) Citations (8) Supplementary materials

DOI: https://doi.org/10.1016/j.mencom.2021.07.032

Graphic abstract: 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

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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Document Type: Article

Language: English

*Supplementary materials:*
		Supplementary_data_1.pdf	(2.6 Mb)

Citation: E. A. Permyakov, V. V. Maximov, V. M. Kogan, “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 Commun., 31:4 (2021), 532–535

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https://www.mathnet.ru/eng/mendc980

https://www.mathnet.ru/eng/mendc/v31/i4/p532

This publication is cited in the following 8 articles:

Citing articles in Google Scholar: Russian citations, English citations
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