Study of optoelectronics and magnetic properties of GdCrWO6 oxide by ab initio calculations

Abstract

Using first-principle calculations within the framework of density functional theory (DFT), the full-potential linearized augmented plane-wave (FP-LAPW) method have been performed to investigate structural, electronic, magnetic and optical properties of the aeschynite type GdCrWO6 oxide within both generalized gradient approximation (GGA) and modified Becke Johnson potential (TB-mBJ). GdCrWO6 forms the polar crystal structure (space group Pna21 (#33)) due to the cation ordering of W6+ and Cr3+. Our calculations reveal that the compound GdCrWO6 is a semiconductor by the GGA-PBE and TB-mBJ approximations. The magnetic moment of each magnetic atom is found for two approximations. The imaginary part, real part and the optical conductivity of dielectric function of the compound GdCrWO6 are found by TB-mBJ. GdCrWO6 exhibits a strong absorption coefficient in the ultraviolet region.