GGA and GGA + U Study of Rare Earth-Based Perovskites in Cubic Phase

Abstract

The structural, elastic, electronic, and magnetic properties of cubic perovskite RAlO3 (R = Sm, Eu, Gd, Dy, Tb, Ho, Tm, Er, Yb) compounds have been calculated using a full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory. The exchange-correlation potential was treated with the generalized gradient approximation of Wu and Cohen (WC-GGA) to calculate the total energy. Moreover, the GGA + U−based potential was also applied for the electronic and magnetic properties. The calculated structural properties such as lattice parameter are consistent with the accessible data. The spin-polarized electronic band structure and the calculation of density of state show that DyAlO3, EuAlO3, SmAlo3, TmAlO3, HoAlO3, YbAlO3, and TbAlO3 compounds have a half-metallic nature, and only GdAlO3 and ErAlO3 have a semiconductor nature. The spin-polarized magnetic moment of these compounds reveals that they show a ferromagnetic nature.