Anomalous behavior of the semiconducting gap in WO3 from first-principles calculations

Authors
de Wijs, GA de Boer, PK de Groot, RA Kresse, G
Citation
Ga. De Wijs et al., Anomalous behavior of the semiconducting gap in WO3 from first-principles calculations, PHYS REV B, 59(4), 1999, pp. 2684-2693
Citations number
38
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B-CONDENSED MATTER
ISSN journal
01631829 → ACNP
Volume
59
Issue
4
Year of publication
1999
Pages
2684 - 2693
Database
ISI
SICI code
0163-1829(19990115)59:4<2684:ABOTSG>2.0.ZU;2-N
Abstract
Several crystal structures of tungsten trioxide have been studied with a fi rst-principles pseudopotential method. The electronic band gap increases si gnificantly with the distortion of the octahedra that are the building bloc ks of the various crystal structures. Moreover, the tilting of the octahedr a in the more complex structures leads to a strong increase of the gap upon compression. [S0163-1829(99)04104-1].