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<p>A density functional theory (DFT)-based quantum computational algorithm is systematically used to probe structural, optoelectronic, magnetic, and transport properties of rare-earth vanadate perovskites, PrVO<sub>3</sub> (PVO) and CeVO<sub>3</sub> (CVO), executed in the CASTEP package within the GGA functional. The optimized crystal structure parameters validate the stability of the titled compounds with lattice constants of (<i>a</i>&#xa0;=&#xa0;3.89, 3.86&#xa0;Å) in a cubic crystal structure having symmetry (pm-3m) and space group (No.221). The computed band structure (BS) with spin degree of freedom, density of states (DOS), and integral spin magnetic moment confirm the half-metallic ferromagnetic (HMF) characteristics of the perovskites under consideration, with metallic type and semiconducting behavior for spin-up and spin-down band profiles, respectively, where the Pr/Ce-f state plays a major role. A significant change of spin magnetic moments is observed on replacing Pr with Ce in the compounds with a total spin magnetic moment of 4.0 <i>µ</i><sub>B</sub> and 3.0 <i>µ</i><sub>B</sub> for the rare-earth vanadates, PVO and CVO, respectively. More compelling, the calculated magnetic moments from DFT-GGA are in good agreement with the Slater–Pauling rule. Moreover, the dielectric functions of the PVO and CVO perovskites by optical parameters such as refractive index, absorption coefficient, conductivity, E-loss spectra, and reflectivity were measured and the results revealed high values of magnetization, significant optical parameters, and high thermoelectric efficiency of PVO and CVO, make them promising candidates for optoelectronic and spintronic technology.</p>

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Exploring Structural, Optoelectronic, Magnetic, and Transport Properties of Promising Perovskites, PrVO3 and CeVO3: A DFT Insight

  • 期刊论文

  • 发表日期：

    2025年7月3日

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  • S. M. Shaheen,
  • Shahid Iqbal,
  • Amjad Ali,
  • Naushad Ahmad,
  • Muhammad Asif Nawaz,
  • Muhammad Rafique,
  • A. Rehman,
  • Muhammad Khurram Tufail

摘要

A density functional theory (DFT)-based quantum computational algorithm is systematically used to probe structural, optoelectronic, magnetic, and transport properties of rare-earth vanadate perovskites, PrVO3 (PVO) and CeVO3 (CVO), executed in the CASTEP package within the GGA functional. The optimized crystal structure parameters validate the stability of the titled compounds with lattice constants of (a = 3.89, 3.86 Å) in a cubic crystal structure having symmetry (pm-3m) and space group (No.221). The computed band structure (BS) with spin degree of freedom, density of states (DOS), and integral spin magnetic moment confirm the half-metallic ferromagnetic (HMF) characteristics of the perovskites under consideration, with metallic type and semiconducting behavior for spin-up and spin-down band profiles, respectively, where the Pr/Ce-f state plays a major role. A significant change of spin magnetic moments is observed on replacing Pr with Ce in the compounds with a total spin magnetic moment of 4.0 µB and 3.0 µB for the rare-earth vanadates, PVO and CVO, respectively. More compelling, the calculated magnetic moments from DFT-GGA are in good agreement with the Slater–Pauling rule. Moreover, the dielectric functions of the PVO and CVO perovskites by optical parameters such as refractive index, absorption coefficient, conductivity, E-loss spectra, and reflectivity were measured and the results revealed high values of magnetization, significant optical parameters, and high thermoelectric efficiency of PVO and CVO, make them promising candidates for optoelectronic and spintronic technology.