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Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS₂

Albe, Karsten ; Klein, Andreas (2022)
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS₂.
In: Physical Review B, 66 (7)
doi: 10.26083/tuprints-00021098
Article, Secondary publication, Publisher's Version

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Item Type: Article
Type of entry: Secondary publication
Title: Density-functional-theory calculations of electronic band structure of single-crystal and single-layer WS₂
Language: English
Date: 2022
Place of Publication: Darmstadt
Publisher: American Physical Society
Journal or Publication Title: Physical Review B
Volume of the journal: 66
Issue Number: 7
Collation: 3 Seiten
DOI: 10.26083/tuprints-00021098
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Origin: Secondary publication service
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.

Status: Publisher's Version
URN: urn:nbn:de:tuda-tuprints-210981
Classification DDC: 500 Science and mathematics > 530 Physics
600 Technology, medicine, applied sciences > 620 Engineering and machine engineering
Divisions: 11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
11 Department of Materials and Earth Sciences > Material Science > Surface Science
Date Deposited: 19 Apr 2022 13:27
Last Modified: 03 Feb 2023 10:54
URI: https://tuprints.ulb.tu-darmstadt.de/id/eprint/21098
PPN: 504269232
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