Volume 84, Number 6, December 2008
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||16 December 2008|
Pressure-induced phase transformation in CdO: An ab initio constant-pressure study
Department of Physics, University of Texas at El Paso - El Paso, TX, 79968, USA and Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
Corresponding author: email@example.com
Accepted: 19 November 2008
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
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