First-principles calculations to examine structural, magnetic, mechanical, electronic and optical properties of wide bandgap semiconductor Gadolinium Aluminum Oxide perovskite GdAlO3

This study is based on FP-LAPW method within the framework of density functional theory (DFT) to examine structural, optoelectronic, elastic and magnetic characteristics of GdAlO3 cubic perovskite. This research shows that GdAlO3 perovskite exhibits a G-type antiferromagnetic ordering. Furthermore, we carry out calculations of elastic stiffness constants Cij. As a result, GdAlO3 maintains its mechanical stability in its cubic perovskite structure and exhibits a brittle behavior. We have also computed the shear modulus and bulk modulus using Voigt, Reuss, and Hill approximations, which suggest that GdAlO3 exhibits a low elastic anisotropy. Focusing on GGA + U and mBJ methods and taking into account Hubbard's correction for Gd-4f localized electrons, we have examined the electronic characteristics of GdAlO3, which reveals a semiconductor behavior with a direct band gap of 4.6 eV. This introduced them as appropriate materials for use in many important areas of application. Especially, light-emitting diodes (LEDs), photodetectors, optoelectronic devices, and power semiconductors due to their specific properties and their ability to operate at high voltage and high temperature. Moreover, we have also explored optical characteristics of GdAlO3 perovskite that involves assessing the dielectric function and computing the absorption coefficient in relation to the incident photon energy.