Electronic structure, elastic and thermodynamic properties of SnS from theoretical study

Abstract

In this work, first-principles methods based on density functional theory are used to study the structural, electronic and elastic properties of rock-salt SnS in detail. Thermodynamic properties of SnS under high temperature and high pressure were studied by using the quasi-harmonic Debye model. The results show that the optimized structural parameters are in good agreement with the experimental and other theoretical values. The band structure and density of states of SnS are obtained by calculation and analysis. Based on the quasi-harmonic Debye method, the pressure and temperature dependencies of the equilibrium volume, the bulk modulus, the Debye temperature and so on are obtained.