Electronic Structure and Magnetic Properties of Pd/Rh doped on AZrO₃(A=Sr and Ba) Perovskites: DFT Calculations

The structural, electronic, and magnetic properties of perovskite oxides BaZr₁₋ₓTMₓO₃ and SrZr₁₋ₓTMₓO₃ (TM = Pd, Rh) at a doping level of x = 0.125 were investigated using Density Functional Theory (DFT) computations. The calculations were performed with the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method, as implemented in the Wien2k code, using the Generalized Gradient Approximation (GGA). The studied compounds—BaZrO₃, BaZr₀.₈₇₅Pd₀.₁₂₅O₃, BaZr₀.₈₇₅Rh₀.₁₂₅O₃, SrZrO₃, SrZr₀.₈₇₅Rh₀.₁₂₅O₃, and SrZr₀.₈₇₅Pd₀.₁₂₅O₃—have the following bulk modulus values 149.06, 162.16, 170.10, 153.18, 152.17, and 154.16 GPa, with lattice constants of 4.231, 8.448, 8.4203, 4.1767, 8.3036, and 8.3071 Å, respectively. Analysis of the electronic band structure and density of states (DOS) reveals the electronic and magnetic properties of the compounds. BaZrO₃ and SrZrO₃ are insulating and non-magnetic, exhibiting an indirect (R-Γ) energy gap of 2.94 eV and 3.08 eV, respectively. In contrast, BaZr₀.₈₇₅Rh₀.₁₂₅O₃ and SrZr₀.₈₇₅Rh₀.₁₂₅O₃ are half-metallic and magnetic, with energy gaps of 1.67 eV and 1.7 eV, respectively. Finally, SrZr₀.₈₇₅Pd₀.₁₂₅O₃ and BaZr₀.₈₇₅Pd₀.₁₂₅O₃ are semiconducting and non-magnetic, with direct energy gaps of 2.08 eV and 1.34 eV, respectively. We noted that both BaZr_0.875Rh_0.125O₃ and SrZr_0.875Rh_0.125O₃ possess half-metallic properties, they could be potential candidates as half-metallic materials in spintronic technologies.