Pressure-induced phase transformation in CdO: An ab initio constant-pressure studyM. Durandurdu
Department of Physics, University of Texas at El Paso - El Paso, TX, 79968, USA and Fizik Bölümü, Ahi Evran Üniversitesi - Kırşehir, 40100, Turkey
received 12 November 2008; accepted in final form 19 November 2008; published December 2008
published online 16 December 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.
64.70.K- - Solid-solid transitions.
64.30.Jk - Equations of state of nonmetals.
62.50.-p - High-pressure effects in solids and liquids.
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