Pressure-induced phase transformation in CdO: An ab initio constant-pressure study

Abstract

A constant-pressure ab initio technique is used to study the behavior of CdO at high pressures. A phase transformation from the NaCl-type structure to the CsCl-type structure via a rhombohedral intermediate state is successfully observed through the constant-pressure simulation. This phase change is also analyzed from total energy calculations. Our transition parameters and bulk properties are comparable with available experimental and theoretical data. Copyright (C) EPLA, 2008