Phase transition, electronic and optical properties of mercury chalcogenides under pressure

Abstract

We have carried out a theoretical investigation of the structural, electronic and optical properties of mercury chalcogenides under pressure via first-principle calculations within the density functional theory. The structural phase transition from zincblende (ZB) to rock salt phases is determined. The calculated band structure in ZB phase was compared with experimental and theoretical findings. Optical properties including the real and imaginary parts of the complex dielectric function and the frequency-dependent reflectivity are explained to characterize the optical nature of mercury chalcogenides in both phases.