First-principle study of phase stability, electronic structure and thermodynamic properties of cadmium sulfide under high pressure

• WZ is the only steady phase of CdS under ground state, and RS is the stable phase under high pressure.
• ZB is not existent at all or just a transition phase in the process of WZ→RS.
• Elastic and thermodynamic properties of WZ and RS under different conditions are obtained exactly.

By employing first principle and a quasi-harmonic Debye model, we study the phase stability, phase transition, electronic structure and thermodynamic properties of cadmium sulfide (CdS). The results indicate that CdS is a typical ionic crystal and that the zinc-blende phase in CdS is thermodynamically unstable. Moreover, the heat capacity of the wurtzite and rocksalt phases of CdS decreases with pressure and increases with temperature, obeying the rule of the Debye T3 law at low temperature and the Dulong–Petit limit at high temperature.