Theoretical Investigations on Elastic and Thermodynamic Properties of CdTe

Abstract

The elastic and thermodynamic properties of CdTe are studied under a pressure up to 8GPa and at a temperature range of 0~900K, by density functional theory as well as quasi-harmonic Debye model. The calculated bulk modulus B and its derivative B' are consistent with the values fitted according to Debye model, which confirms the applicability of Debye model to CdTe. Heat capacity Cv , Grüneisen parameter and thermal expansion coefficient decrease with pressure, but increase with temperature. It is an opposite case for Debye temperature . The results may be instructive for CdTe to be applied in extreme conditions.