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${\mathit{E}}_{\mathit{W}\mathrm{-}\mathrm{ZB}}^{\mathrm{LDF}}$(AB) for thirteen AB compounds using the local-density formalism (LDF). We then uncovered a linear scaling betwteen Δ${\mathit{E}}_{\mathit{W}\mathrm{-}\mathrm{ZB}}^{\mathrm{LDF}}$ and an atomistic orbital-radii coordinate R̃(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 ${\mathit{A}}^{\mathrm{II}}$ ${\mathit{B}}^{\mathrm{VI}}$ and A=Ga→Al→In for ${\mathit{A}}^{\mathrm{III}}$ ${\mathit{B}}^{\mathrm{V}}$’s. We propose new structural assignments for the low-temperature ground state of CdSe (ZB) and MgTe (NiAs type).