Ab-initio Calculations of Structural, Electronic, Optical, src=image/10.5923.j.ajcmp.20140401.02_001.gif>Dynamic and Thermodynamic Properties of HgTe and HgSe

摘要

In present work, using the density functional theory within local density approximation, the structural optimization, electronic band structure, density of electron states, optical, dynamic and thermodynamic properties of HgTe and HgSe were investigated. It was found that HgTe and HgSe show semiconducting property with a direct band gap at high symmetry point gamma with the value of 0.99 eV since conduction band does not interact with uppermost state of valance band because of existence of heavy holes. Real and imaginary parts of dielectric function as a function of photon energy were studied and photon wavelength dependence of refractive index was compared with experimental result. Also, temperature dependent thermodynamic properties such as Helmholtz free energy, internal energy, entropy and specific heat have been worked. The calculated and experimental results are in a good agreement.