Structural phase transition of CdTe: an ab initio study.

Abstract

A constant pressure ab initio MD technique and density functional theory with a generalized gradient approximation (GGA) was used to study the pressure-induced phase transition in zinc-blende CdTe. We found that CdTe undergoes a structural first-order phase transition to [Formula: see text] (binary β-tin) tetragonal structure in the constant pressure… (More)
DOI: 10.1007/s00894-012-1568-z

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