Calculations of electronic band structure and optical properties of HgTe under pressure

Abstract

The electronic band structure and optical properties of HgTe have been reported using the full potential linearized augmented plane wave (FP-LAPW) method based on density functional theory. In this approach, generalized gradient approximation (GGA) and Engel-Vosko generalized gradient approximation (EV-GGA) have been used for the exchange correlation potential in the calculations. The electronic band structures have been calculated to discuss the electronic properties and optical properties of the compound. Moreover, optical properties including dielectric functions, absorption, optical conductivity, refractive index, reflectivity and energy loss spectrum have been obtained and analyzed in details within the energy range up to 14 eV. The obtained results have been compared with the previous calculations and available experimental data. Overall good agreement is found.