An ab initio investigation on BaXO3 (X = Cr, Mn, Sc) oxide perovskites for spintronic applications

Abstract

In this study, we investigate the spin-polarized characteristics of barium-based oxide perovskites BaXO₃ (X = Cr, Mn, Sc). Initially, we explore the structural stability of BaXO₃ (X = Cr, Mn, Sc) in ferromagnetic, anti-ferromagnetic and non-magnetic phases. We found that the ferromagnetic phase is more stable than the non-magnetic phase. Next, we investigate the electronic and magnetic properties of the perovskites BaXO₃ (X = Cr, Mn, Sc) using two different approximation methods, namely GGA and TB-mBJ. By analyzing both the density of states and the band structure, we identified that the barium-based oxide perovskites under investigation exhibit half-metallic character. Furthermore, we analyzed the magnetic property of BaXO₃ (X = Cr, Mn, Sc). We identified that all the perovskites have integer spin magnetic moments, confirming their half-metallic nature. Finally, we studied the various thermodynamic properties of BaXO₃ (X = Cr, Mn, Sc) by varying the temperature using the quasi-harmonic approximation. The results show that the specific heat capacity of the perovskites increases with increasing temperature and saturates at a certain point. We also found that the lattice parameter of the perovskites increases with increasing temperature, indicating thermal expansion.