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

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

Offizielle URL: http://prb.aps.org/abstract/PRB/v66/i7/e073413

Kurzbeschreibung (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.

Typ des Eintrags: Artikel
Erschienen: 2002
Autor(en): Albe, Karsten ; Klein, Andreas
Titel: Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2
Sprache: Englisch
Kurzbeschreibung (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.

Titel der Zeitschrift, Zeitung oder Schriftenreihe: Phys. Rev. B
Band: 66
(Heft-)Nummer: 7
Verlag: American Physical Society
Fachbereich(e)/-gebiet(e): Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Materialmodellierung
Fachbereich Material- und Geowissenschaften > Materialwissenschaften > Oberflächenforschung / Surface Science
Fachbereich Material- und Geowissenschaften > Materialwissenschaften
Fachbereich Material- und Geowissenschaften
Hinterlegungsdatum: 28 Feb 2012 15:27
Offizielle URL: http://prb.aps.org/abstract/PRB/v66/i7/e073413
ID-Nummer: 10.1103/PhysRevB.66.073413
Sponsoren: 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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