Relative stability of zincblende and wurtzite structure in CdX(X = S, Se, Te) series - A NMTO study

Using NMTO-downfolding technique we have revisited the issue of relative stability between zincblende (ZB) and wurtzite (WZ) symmetries in case of CdS, CdSe and CdTe semiconductors. Our computed ionicity factors using accurate NMTO-downfolding successfully brings out the right trend within the CdX series - CdS being most ionic stabilizes in WZ symmetry while CdSe and CdTe being more covalent stabilizes in ZB symmetry. Our NMTO constructed Wannier functions corresponding to only valence bands provide a nice demonstration of this fact. The tendency towards ZB stability is governed by the covalency which prefers isotropic nature of the tetrahedral bonds.