Phase transition and thermodynamic properties of SrS via first-principles calculations

The phase transition of SrS from NaCl structure (B1) to CsClstructure (B2) is investigated by means of ab initio plane-wavepseudopotential density functional theory, and the thermodynamicproperties of the B1 and the B2 structures are obtained through thequasi-harmonic Debye model. It is found that the transition phasefrom the B1 to the B2 structures occurs at 17.9,GPa, which is ingood agreement with experimental data and other calculated results.Moreover, the thermodynamic properties (including specific heatcapacity, the Debye temperature, thermal expansion and Gr"{u}neisenparameter) have also been obtained successfully.