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

Published 16 December 2008 Europhysics Letters Association
, , Citation M. Durandurdu 2008 EPL 84 66003 DOI 10.1209/0295-5075/84/66003

0295-5075/84/6/66003

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.

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10.1209/0295-5075/84/66003