First-principles DFT computation of crystal, thermodynamic, magnetic and electronic structures of Sr-based perovskite-type oxides SrTO3 (T = V, Cr, Mn, Co)

Examination of magnetic perovskite oxides ATO3 containing 3d-transition-metals has led to novel and functional compounds for many applications. Here, in this paper, we present detailed computations based on first-principles density functional theory (DFT) of the crystal, thermodynamic, magnetic and electronic structures of SrTO3 (T = V, Cr, Mn, Co). Full potential linear muffin-tin orbital (FP-LMTO) method through the Perdew-Wang generalized gradient approximation (PW91-GGA) has been utilized in all computations. In addition, the effects of exchange-correlation energy (U) and spin-orbit (SO) coupling on magnetic and electronic structures have been investigated via (GGA+SO), (GGA+U) and (GGA+SO+U) methods. The computational results of crystal and thermodynamic structures revealed that all SrTO3 stabilize in a cubic symmetry with (a ≈ 3.80 A; space group Pm-3m). Besides, SrTO3 compounds show ferromagnetic (FM) and metallic features, which transform to FM and half-metallic (HM) when U energy and SO coupling are included with GGA, except for (T = Co) that remains in its FM metallic nature. These parameters enhance the total density of states (DOS), partial DOSs and magnetic moments, and all obtained DFT results are in excellent agreement with the experimental data. Thus, the exciting HM–FM nature and stable crystal structures make SrTO3 as effective, promising and candidate material for modern spintronic applications.