Elastic and thermodynamic properties of CdSe from first-principles calculations

The lattice parameters, bulk modulus, phase transition pressure, and temperature dependencies of the elastic constants c(ij) of CdSe are investigated by using the Cambridge Serial Total Energy Package (CASTEP) program in the frame of Density Functional Theory (DFT). It is found that the phase transitions from the ZB structure to the RS structure and from WZ structure to RS structure are 2.2 GPa and 2.8 GPa, respectively. Our results agree well with the available experimental data and other theoretical results. The aggregate elastic modulus (B, G, E, A), the Poisson's ratio (upsilon), the Grbneisen parameter (gamma), the Debye temperature circle minus(D) on pressure and temperature are also successfully obtained.