High-Pressure Phase Transitions and Thermodynamic Behaviors of Cadmium Sulfide
J.J. Tana,b, Y. Lia and G.F. Jib
aSSchool of Science, East China Institute of Technology, Nanchang, 330013, China
bLaboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China
Received: August 2, 2010; Revised version: April 5, 2011; In final form: May 10, 2011
Full Text PDF
The pressure-induced phase transitions of cadmium sulfide semiconductor in both zinc-blende and wurtzite structures are investigated by ab initio plane-wave pseudopotential density functional theory with the local density approximation. On the basis of the fourth-order Birch-Murnaghan equation of state, the phase transition pressures Pt are determined by the enthalpy criterion. It is found that the phase transitions occur at pressure of 2.57 GPa (zinc blende-rocksalt structure) and 2.60 GPa (wurtzite-rocksalt structure), respectively. The equilibrium structural parameters, elastic constants, and phase transition pressures are calculated and compared with the experimental data available and other theoretical results. According to linear-response approach, the thermodynamic properties such as the free energy, enthalpy, entropy, and heat capacity are also obtained successfully from the phonon density of state.
DOI: 10.12693/APhysPolA.120.501
PACS numbers: 71.15.Mb, 65.40.-b