Abstract
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.