First-principles study of SnO under high pressure

Abstract

This paper reports the first-principles study of SnO under high pressure within the generalized gradient approximation (GGA). We have calculated the structural, elastic, electronic and optical properties of SnO. The elastic properties such as the elastic constants [Formula: see text], bulk modulus, shear modulus, Young’s modulus, anisotropic factor, Pugh’s ratio and Poisson’s ratio are calculated and analyzed. Mechanical stability of SnO at all pressures is confirmed using the Born’s stability conditions in terms of [Formula: see text]. It is also found that SnO exhibits very high anisotropy. The energy band structure and density of states are also calculated and analyzed. The results show the semiconducting and metallic properties at zero and high pressures, respectively. Furthermore, the optical properties are also calculated. All the results are compared with those of SnO where available but most of the results at high pressure are not compared due to the unavailability of results.