DFT study on phase transition behavior and mechanical properties of HgSe polymorphs under high pressure

Abstract

Total energy calculations based on density functional theory are performed for HgSe in the ambient and pressure induced phases. The electronic exchange and correlation effects are described by employing the generalized gradient approximation together with the projector augmented wave potentials. The equation of state parameters and the phase transition paths are obtained from the energy-volume landscape and enthalpy versus pressure data, correspondingly. The observed phase transition sequence of HgSe as ZB › Cinnabar › RS › Cmcm and the final transition from Cmcm to CsCl structure predicted by the other theoretical study are confirmed by our calculations. The pressure dependence of elastic constants of the structures considered in this study is reported. Bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and Debye temperature as isotropic mechanical properties are evaluated for HgSe polymorphs. Our calculations of energy band structure reveal the inverted band structure evoking that HgSe in ZB phase is a semimetal. © 2018 Elsevier B.V.