Theoretical Prediction for Structural Stabilities and Optical Properties of SrS, SrSe and SrTe under High Pressure

An investigation on the structural stabilities and electronic properties of SrX (X = S, Se and Te) under high pressure is conducted using the first-principles calculation based on density functional theory (DFT) with the plane wave basis set as implemented in the CASTEP code. Our results demonstrate that the sequence of the pressure-induced phase transition of the three compounds is the NaCl-type (B1) structure (Fm3m) to the CsCl-type (B2) structure (Pm3m). The phase transition and the metallization pressures are determined theoretically. The pressure effect on the optical properties is discussed. The results are compared with the previous calculations and experimental data.