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

Abstract

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.