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)
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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