Why has 1T-TaTe2 not yet been synthetized? A DFT contribution.

Authors
Lemoigno, F Doublet, ML Remy, S
Citation
F. Lemoigno et al., Why has 1T-TaTe2 not yet been synthetized? A DFT contribution., SYNTH METAL, 103(1-3), 1999, pp. 2679-2682
Citations number
8
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
SYNTHETIC METALS
ISSN journal
03796779 → ACNP
Volume
103
Issue
1-3
Year of publication
1999
Pages
2679 - 2682
Database
ISI
SICI code
0379-6779(199906)103:1-3<2679:WH1NYB>2.0.ZU;2-3
Abstract
Periodical Density Functional (DFT) calculations were done on a hypothetica l 1T-TaTe2 phase in order to understand why this compound has not yet been synthetized. The combined analysis of the density of states and of the crys tal orbital overlap populations have disclosed bands interaction that could be at the origin of the non existence of the 1T-TaTe2 phase.