Ab Initio Calculations of Optical Properties of TlBr and TlCl Radiation Detectors

摘要

We report on ab initio calculations of the optical properties of TlBr and TlCl binary semiconductor compounds using the self-consistent scalar relativistic full potential linear augmented plane wave band method (FP-LAPW) within the local density approximation (LDA) including the generalized gradient approximation (GGA). The accurate calculations of linear optical function (refractive index, reflectance, coefficient of absorption, and both imaginary and real dielectric function) is performed in the photon energy range up to 20 eV. The predicted optical constants agree well with the available experimental data.