First‐principles calculations of transition phase and thermodynamic properties of CdO

Abstract

AbstractThe transition phase of CdO from NaCl‐type (B 1) structure to CsCl‐type (B 2) structure is investigated by ab initio plane‐wave pseudopotential density‐functional theory, and the thermodynamic properties of the B 1 and B 2 structures under high pressure and temperature are obtained through the quasiharmonic Debye model. The transition phase from B 1 structure to B 2 structure occurs at a pressure of 83.1 GPa, which agrees well with other calculated values. Moreover, the relationship of the relative volume V /V0, and the Debye temperature Θ and the heat capacity CV with the pressure P and temperature T are also successfully obtained. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)