Elastic and thermodynamic properties in CdO at high pressures from first-principles calculations

Abstract

In this study, we report first-principles calculations of the elastic and thermodynamic properties for CdO in both the B1 (rocksalt) phase and B2 (cesium chloride) phase. The calculations are performed within the framework of density functional theory, using the pseudopotential plane-wave method. From the theoretical results, we find that the high pressure structural phase transition of CdO from B1 structure to B2 structure is 90.31 GPa. The calculated values are, generally speaking, in good agreement with experiments and with similar theoretical calculations. According to the quasi-harmonic Debye model, we investigate the sound velocity and Debye temperature of CdO under pressures in the range of 0<P<150 GPa.

Keywords:

• first-principles
• high pressure
• CdO

Acknowledgements

This work was supported by the Scientific Research Foundation of the Education Department of Henan Province Scientific Research Foundation (Grant No. 2010B140012) and the Nanyang Normal University Foundation (Grant Nos. nytc2006k102 and zx2010011).