Issue
EPL
Volume 84, Number 6, December 2008
Article Number 66003
Number of page(s) 5
Section Condensed Matter: Structural, Mechanical and Thermal Properties
DOI http://dx.doi.org/10.1209/0295-5075/84/66003
Published online 16 December 2008
EPL, 84 (2008) 66003
DOI: 10.1209/0295-5075/84/66003

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

M. Durandurdu

Department of Physics, University of Texas at El Paso - El Paso, TX, 79968, USA and Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey

mdurandurdu@utep.edu

received 12 November 2008; accepted in final form 19 November 2008; published December 2008
published online 16 December 2008

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.

PACS
64.70.K- - Solid-solid transitions.
64.30.Jk - Equations of state of nonmetals.
62.50.-p - High-pressure effects in solids and liquids.

© EPLA 2008