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Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2

Albe, Karsten and Klein, Andreas (2002):
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2.
In: Phys. Rev. B, American Physical Society, pp. 073413-1, 66, (7), [Online-Edition: http://prb.aps.org/abstract/PRB/v66/i7/e073413],
[Article]

Abstract

Electronic band structures of single-crystal and single-layer WS2 are investigated by first-principles calculations based on local-density-functional theory using a plane-wave basis with ultrasoft pseudopotentials. The band structure calculated for the single crystal corresponds very well with experimental data and recent calculations using an augmented-spherical wave basis [A. Klein et al., Phys. Rev. B 64, 205416 (2001)]. The calculations for the single layer show that compared to the bulk case no significant structural relaxations of the atomic positions occur. This result is confirmed by the good agreement of our calculated band structures for the single layer with the data from angle-resolved photoemission measurements.

Item Type: Article
Erschienen: 2002
Creators: Albe, Karsten and Klein, Andreas
Title: Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2
Language: English
Abstract:

Electronic band structures of single-crystal and single-layer WS2 are investigated by first-principles calculations based on local-density-functional theory using a plane-wave basis with ultrasoft pseudopotentials. The band structure calculated for the single crystal corresponds very well with experimental data and recent calculations using an augmented-spherical wave basis [A. Klein et al., Phys. Rev. B 64, 205416 (2001)]. The calculations for the single layer show that compared to the bulk case no significant structural relaxations of the atomic positions occur. This result is confirmed by the good agreement of our calculated band structures for the single layer with the data from angle-resolved photoemission measurements.

Journal or Publication Title: Phys. Rev. B
Volume: 66
Number: 7
Publisher: American Physical Society
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences
Date Deposited: 28 Feb 2012 15:27
Official URL: http://prb.aps.org/abstract/PRB/v66/i7/e073413
Identification Number: doi:10.1103/PhysRevB.66.073413
Funders: One of us ~K.A.! was partly supported by the U.S. Department of Energy, Basic Energy Sciences, under Grant No. DEFG02-96ER45439., Grants of computing time from National Computational Science Alliance at UIUC and the National Energy Research Supercomputer Center are gratefully acknowledged.
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