Perovskite oxides MRuO3 (M=Sr, Ca and Ba): Structural distortion, electronic and magnetic properties with GGA and GGA-modified Becke–Johnson approaches

摘要

Electronic and magnetic properties of transition-metal oxides are a continuing research theme due to the variety of ground states and their technological applications. In the present paper, we present first-principles calculations using the full-potential linear augmented plane-wave methods (FP-LAPW) on the structural, electronic and magnetic properties of tree cubic ( Pm–3m space group ) perovskite oxides SrRuO 3 , BaRuO 3 , and CaRuO 3 in comparison with other phases ((4H) four-layered hexagonal ( P63/mmc space group ), (2H) two-layered hexagonal ( P63/mmc space group ) and orthorhombic ( Pnma space group ). The current study is given within the density-functional theory basis DFT. The exchange-correlation potential is introduced by different approaches. We computed the equilibrium lattices, bulk modulus and its pressure derivatives and equilibrium volume. Our obtained results agree successfully with the theoretical and experimental data. The spin magnetic moments of these oxides have been obtained to investigate the magnetic properties. We report a detailed analysis of the different ground states properties for considerable oxides using GGA and GGA-modified Becke–Johnson computational approaches.