Structural, magnetic, electronic and optical properties of cubic rare-earth vanadate perovskites PrVO₃ and NdVO₃: insights from GGA potentials

According to the first principles, the WIEN2k program based on density functional theory (DFT) calculations is utilized to investigate the structural, magnetic, electronic, and optical properties of rare-earth vanadate perovskites PrVO₃ (PVO) and NdVO₃ (NVO). All calculations were performed by utilizing the full-potential linearized augmented plane wave (FP-LAPW) method within the generalized gradient approximation (GGA) under the potentials PBE-GGA, PBEsol-GGA, and WC-GGA. The optimized results show that the two compounds PVO, and NVO crystallize in a cubic structure with (Pm-3m) space group (No. 221) and lattice constants of (a=3.8100 –3.8900 Å). Partial and total spin magnetic moments confirm the ferromagnetic (FM) nature of these compounds, and the major part of their total magnetic moments (MCell ≈ 4.0 and ≈ 5.0 μB) is contributed by V³⁺ ions through the FM 3d-2p exchange interaction V³⁺↑–O₂−↓–V⁴⁺↑ within the ground-state energies. The calculated spin-polarized electronic band structures, density of states, and charge density indicate that PVO and NVO exhibit a half-metallic property for all three GGA potentials. It is found that PBE-GGA gives reasonable results consistent with the previous data. Also, the main optical features are calculated and discussed to complete the description of the distinctive physical properties of these materials. (author)