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

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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.

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Acknowledgments

Researchers would like to thank Deanship of Scientific Research, Qassim University for motivating publish this paper.

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Authors and Affiliations

  1. Department of Physics, College of Science and Arts in Al-Muthnib, Qassim University, Al-Muthnib, 51931, Saudi Arabia

    M. Musa Saad H.-E.

  2. Department of Physics, College of Science, Qassim University, Buridah, 51452, Saudi Arabia

    Ahmed Elhag

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  1. M. Musa Saad H.-E.
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Correspondence to M. Musa Saad H.-E..

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Saad H.-E., M.M., Elhag, A. Structural, magnetic, electronic and optical properties of cubic rare-earth vanadate perovskites PrVO3 and NdVO3: insights from GGA potentials. Indian J Phys 96, 2731–2745 (2022). https://doi.org/10.1007/s12648-021-02197-9

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