Electronic, Optic and Dynamic Properties of Rhombohedral Bitebr

Abstract

Electronic, optic and thermodynamic properties of rhombohedral BiTeBr crystal were investigated under the local density approximation (LDA) using the density functional theory. No spin-orbit interaction (SOI) were taken into account during calculations and band gap of 0.946 eV was found as which is different from experimental results but in good agreement with previous theoretical studies without SOI. For this new type ferroelectric BiTeBr from ground states features lattice parameters, electronic total density of states (TDOS), partial density of states (PDOS) and electronic band structure, from optical properties dielectric function, refraction index, extinction, reflection and absorption coefficients, number of effective valance electrons, volume and surface loss functions, among thermodynamic properties change in Helmholtz free energy, internal energy, entropy and constant volume specific heat as a function of temperature were studied.