Structural Phase Transformation, Intermediate States and Electronic Properties of PbTe Under High Pressure

In this work, density functional theory calculations in the framework of local density approximation (LDA) are performed using the Siesta software package in order to theoretically predict the phase transition mechanism and electronic properties of lead telluride (PbTe) under high hydrostatic pressure. PbTe undergoes a structural phase transformation from the cubic NaCl-type structure (B1) belongs to Fm 3 ¯ m space group to another cubic CsCl-type structure (B2) belongs to Pm 3 ¯ m space group with the influence of external pressure through the simulations. According to simulation results, we suggest a phase transition mechanism having four intermediate states with space groups of P 1 ¯ , C 2 / m , R 3 ¯ m and Cmmm .