Albe, Karsten ; Klein, Andreas (2002)
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2.
In: Phys. Rev. B, 66 (7)
doi: 10.1103/PhysRevB.66.073413
Artikel, Bibliographie
Dies ist die neueste Version dieses Eintrags.
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 |
| Art des Eintrags: | Bibliographie |
| Titel: | Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2 |
| Sprache: | Englisch |
| Publikationsjahr: | 19 August 2002 |
| Verlag: | American Physical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Phys. Rev. B |
| Jahrgang/Volume einer Zeitschrift: | 66 |
| (Heft-)Nummer: | 7 |
| DOI: | 10.1103/PhysRevB.66.073413 |
| URL / URN: | http://prb.aps.org/abstract/PRB/v66/i7/e073413 |
| Zugehörige Links: | |
| 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. |
| Fachbereich(e)/-gebiet(e): | 11 Fachbereich Material- und Geowissenschaften 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Materialmodellierung 11 Fachbereich Material- und Geowissenschaften > Materialwissenschaft > Fachgebiet Oberflächenforschung |
| Hinterlegungsdatum: | 28 Feb 2012 15:27 |
| Letzte Änderung: | 03 Jul 2024 02:19 |
| PPN: | |
| 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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Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS₂. (deposited 19 Apr 2022 13:27)
- Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2. (deposited 28 Feb 2012 15:27) [Gegenwärtig angezeigt]
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