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, 66 (7), pp. 073413-1. American Physical Society, [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 |
| Journal 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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