Abstract
To systematize the wurtzite (W) versus zinc blende (ZB) structural preferences among the binary octet compounds, we have calculated the correponding energy difference Δ(AB) for thirteen AB compounds using the local-density formalism (LDF). We then uncovered a linear scaling betwteen Δ 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 and A=Ga→Al→In for ’s. We propose new structural assignments for the low-temperature ground state of CdSe (ZB) and MgTe (NiAs type).
- Received 9 January 1992
DOI:https://doi.org/10.1103/PhysRevB.45.12130
©1992 American Physical Society