First-Principles Calculations of Elastic and Thermodynamic Properties of Cubic CdTe
the equilibrium lattice constants, elastic and thermodynamic properties of cubic CdTe are systemically investigated at high temperature using the plane-wave pseudopotential method as well as the quasi-harmonic Debye model. The bulk modulus of CdTe are calculated as a function of temperature up to 1000K, the relationship between bulk modulus B and pressure is also obtained. The results gained from this model will provide overall predictions accurately for the temperature and pressure dependence of various quantities such as the bulk modulus, the heat capacity and the thermal expansion coefficient. More over, the dependences between Debye temperature and temperature are also successfully obtained. Our results are compared with the experimental data and discussed in light of previous works.
B. H. Yu and D. Chen, "First-Principles Calculations of Elastic and Thermodynamic Properties of Cubic CdTe", Advanced Materials Research, Vols. 268-270, pp. 886-891, 2011