Electronic structure of monoclinic TeMo5O16: Prediction of semiconducting behavior

Authors
Oliva, JM Ordejon, P Canadell, E
Citation
Jm. Oliva et al., Electronic structure of monoclinic TeMo5O16: Prediction of semiconducting behavior, PHYS REV B, 62(24), 2000, pp. 16430-16434
Citations number
42
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
62
Issue
24
Year of publication
2000
Pages
16430 - 16434
Database
ISI
SICI code
0163-1829(200012)62:24<16430:ESOMTP>2.0.ZU;2-2
Abstract
The electronic structure of monoclinic TeMo5O16, a molybdenum oxide recentl y reported and expected to be a new low-dimensional metal, has been studied by means of first principles density functional calculations. The study pr edicts that monoclinic TeMo5O16 should not be metallic (as previously sugge sted on the basis of a bond length-bond valence analysis) but semiconductin g. The structural origin of the energy gap is analyzed in detail.