DFT+U study of different magnetic configurations for the GdB1-x FexO3 (B = Co, Ru and x = 0.0, 0.5 and 1.0) type perovskite compounds, an overview for their structural, electronic and magnetic properties

In this study, we investigated the structural, electronic properties, and different magnetic configurations of perovskite systems $Gd{B}_{1-x}F{e}_x{O}_3$ (B = Co, and Ru) with x = 0.0, 0.5, and 1.0. Using density functional theory (DFT), with a) Hubbard U correction (DFT+U), and independently with b) spin-orbit coupling. Results using DFT+U show that the GdCoO₃ (GCO) and GdFeO₃ (GFO) systems with orthorhombic Pbnm structure exhibit an antiferromagnetic G-type (AFM-G) ground state, with a band gap of 0.908 eV and 0.552 eV, respectively. For GdRuO₃ (GRO), with orthorhombic Pnma structure, and GdRu_0.5Fe_0.5O₃ (GRFO), with monoclinic P2₁/n structure, the ground state is an antiferromagnetic C-type (AFM-C) configuration, with a band gap of 0.942 eV and 0.489 eV, respectively. The GdCo_0.5Fe_0.5O₃ (GCFO) with monoclinic P2₁/n structure, the ferrimagnetic (FIM) configuration is most stable with a spin-up band gap of 1.647 eV. On the other hand, using LSDA+SOC, the results show that the lowest magnetic configuration for GRO, GRFO, and GFO systems show contributions in-plane for the calculated magnetic moments; all systems exhibit metallic behavior, except for GFO, which shows semiconductor behavior with a direct band gap of 0.099 eV.