Exploration of optical and electronic parameters of lithium thiogallate (LiGaS2)

Abstract

Electronic and optical properties of the infrared crystal LiGaS2 are studied by both experimental and theoretical methods. Based on the X-ray photoelectron spectros-copy measurements, the electronic structures of Ga 3d orbitals are corrected by the GGA+U methods. Linear and nonlinear optical parameters of LiGaS2 are determined by the first-principles theory and compared with earlier published experimental results. Good agreement is obtained between theoretical and experimental parameters.