The gaps of the ideal TiS2and TiSe2

Abstract
The well converged p/d gaps calculated with the self-consistent symmetrised orthogonalised plane wave method and the Hedin-Lundqvist potential are reported for TiS2 and TiSe2. The various factors having an effect on the size of the gap are discussed. It is concluded that the ideal TiS2 and TiSe2 are small-gap semiconductors.
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