Study of structural, dynamical stability, electronic magnetic and optical properties of RbSnO3 oxide perovskite compound using the density functional theory approach

Abstract

This study investigates the structural, phonon, elastic, electronic, magnetic and optical properties of cubic perovskite RbSnO3. The calculations are based on the linearized augmented plane wave method with total potential (FP-LAPW), implemented in the Wien2k code; two approximations are used for calculate properties, PBE-GGA and TB-mBJ . The values of the tolerance factor and the formation energy of this material indicate that it is stable in the cubic structure of Pm3̅m symmetry. The Born criteria for the compound under study confirm its mechanical stability, while its phonon dispersion curves confirm its dynamic stability. The results of the electronic and magnetic properties show that the compound is ferromagnetic (FM) semi-metallic (DM) with semiconductor behavior in the majority spin channel and with an indirect gap in the M → Γ direction and having a total magnetic moment equal to 1 μB and a Curie temperature equal to 527 K. Optical spectra of the compound show high optical conductivity in the infrared region and towards the end of the spectrum at around 6 eV, high reflection in the infrared region with a maximum at 0.25 eV, and high absorption in the ultraviolet region at 6 eV. In view of these results, the RbSnO3 perovskite can be a promising candidate for spintronics applications as it can be used in optical devices working in the ultraviolet (UV) light region.