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

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.