Why has 1T-TaTe2not yet been synthetized? A DFT contribution

  • Lemoigno F
  • Doublet M
  • Remy S
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Abstract

Periodical Density Functional (DFT) calculations were done on a hypothetical 1T-TaTe2phase in order to understand why this compounds 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-TaTe2phase.

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Authors

  • F. Lemoigno

  • M. L. Doublet

  • S. Remy

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