The high-pressure structural transition in MnS: an ab initio study

Abstract

The structural phase transition between B1 (α-MnS) and B3 (β-MnS) is investigated using a density functional theory method. The structural phase transition pressure Pt from α-MnS to β-MnS, which is determined on the basis of the third-order Birch–Murnaghan equation of states, is 30.75 GPa. Also, the lattice parameters a, the bulk modulus B and pressure derivative of bulk modulus B′, which are generally in good agreement with experiments and other theoretical values, are obtained under zero pressure. For further investigation of the structural phase transition pressure of MnS, the relative volumes V/V 0, the bulk modulus B, first and second pressure derivatives (B′ and B″) of bulk modulus for the two structures of MnS have been calculated under various pressures.