TAN Jia-Jin, CHENG Yan, ZHU Wen-Jun, and GOU Qing-Quan
Communications in Theoretical Physics.
2008, 50(01):
220-226.
The lattice parameters, bulk modulus,
phase transition pressure, and temperature dependencies of the elastic
constants cij 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 (υ), the Grüneisen parameter (γ), the Debye temperature ΘD on
pressure and temperature are also successfully obtained.