Title of article
Why has 1T-TaTe2 not yet been synthetized? A DFT contribution.
Author/Authors
Lemoigno، نويسنده , , F. and Doublet، نويسنده , , M.-L. and Remy، نويسنده , , S.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1999
Pages
4
From page
2679
To page
2682
Abstract
Periodical Density Functional (DFT) calculations were done on a hypothetical 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 crystal orbital overlap populations have disclosed bands interaction that could be at the origin of the non existence of the 1T-TaTe2 phase.
Keywords
Ab initio quantum chemical methods and calculations , Density functional calculations
Journal title
Synthetic Metals
Serial Year
1999
Journal title
Synthetic Metals
Record number
2073271
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