Predictions and systematizations of the zinc-blende–wurtzite structural energies in binary octet compounds

To systematize the wurtzite (W) versus zinc blende (ZB) structural preferences among the binary octet compounds, we have calculated the correponding energy difference {Δ}E_W-ZBLDF(AB) for thirteen AB compounds using the local-density formalism (LDF). We then uncovered a linear scaling betwteen {Δ}E_W-ZBLDF and an atomistic orbital-radii coordinate R ̃ \~{}{}(A,B) that can be simply calculated from the properties of the free A and B atoms. This permits predictions of W-ZB energy differences for all binary compounds and exposes simple chemical trends, including the stabilization of the ZB form in the sequence B=O{→}S{→}Se{→}Te for AII{B}VIand A=Ga→Al→In for{A}IIIBV's. We propose new structural assignments for the low-temperature ground state of CdSe (ZB) and MgTe (NiAs type).