Optical spectra of bismuth sulfochloride crystals

Abstract

We present the results of the ab initio theoretical study of the optical properties for paraelectric BiSCl crystal using the full potential linearized augmented plane wave (FP-LAPW) method as implanted in the Wien 2k code. For theoretical calculations of optical constants and functions we used the generalized gradient approximation (PBE-GGA), an improvement of the local spin-density approximation (LSDA) and recently Wu–Cohen (WC) proposed a new WC-GGA exchange-correlation energy functional. The dielectric function, refractive index, extinction coefficient, absorption coefficient, reflectivity, and energy loss function were calculated. The optical properties are analyzed and the origins of the peaks in the spectra are discussed in terms of the calculated density of states.