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<p>In this study, the structural, electronic, magnetic, and optical properties of the perovskite compound YTi<sub>0.5</sub>Mn<sub>0.5</sub>O<sub>3</sub> (YTMO) were systematically investigated using density functional theory with Hubbard U corrections (DFT+U). Three distinct structural models were considered, and total energy calculations identified the C-type antiferromagnetic configuration as the most stable (−376.740 Ry), although only the ferromagnetic model 1 was structurally stable for further analysis. The electronic band structure and density of states confirmed metallic behavior, with Mn-3<i>d</i> and O-2<i>p</i> hybridization dominating near the Fermi level. Optical analysis revealed a dielectric function peak at 2–3&#xa0;eV, strong absorption below 2&#xa0;eV, and low reflectivity (~0.10–0.15 a.u.), indicating significant light–matter interaction in the UV–visible region. The optical conductivity peaked at ~ 4 × 10⁸ a.u. (3–4&#xa0;eV) and followed a power-law trend (β₁ ≈ 0.254) at low energies. Additionally, electronic conductivity exhibited a sharp decline above ~ 10&#xa0;eV, with a low-energy exponent β₂ ≈ −0.08, suggesting the influence of localized states. These findings demonstrate that YTMO exhibits a tunable optical and conductive response, making it a promising candidate for optoelectronic, spintronic, and photovoltaic applications</p>

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First-Principles Investigation of Structural, Electronic, Magnetic, and Optical Properties of YTi0.5Mn0.5O3 Perovskite

  • 期刊论文

  • 发表日期：

    2025年11月7日

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  • Ghada Raddaoui,
  • Karim Souifi,
  • M. Nasri,
  • J. Khelifi,
  • Abdullah Saad Alsubaie,
  • Konstantin P. Katin,
  • Elyor Berdimurodov,
  • Kamila Rashidova

摘要

In this study, the structural, electronic, magnetic, and optical properties of the perovskite compound YTi0.5Mn0.5O3 (YTMO) were systematically investigated using density functional theory with Hubbard U corrections (DFT+U). Three distinct structural models were considered, and total energy calculations identified the C-type antiferromagnetic configuration as the most stable (−376.740 Ry), although only the ferromagnetic model 1 was structurally stable for further analysis. The electronic band structure and density of states confirmed metallic behavior, with Mn-3d and O-2p hybridization dominating near the Fermi level. Optical analysis revealed a dielectric function peak at 2–3 eV, strong absorption below 2 eV, and low reflectivity (~0.10–0.15 a.u.), indicating significant light–matter interaction in the UV–visible region. The optical conductivity peaked at ~ 4 × 10⁸ a.u. (3–4 eV) and followed a power-law trend (β₁ ≈ 0.254) at low energies. Additionally, electronic conductivity exhibited a sharp decline above ~ 10 eV, with a low-energy exponent β₂ ≈ −0.08, suggesting the influence of localized states. These findings demonstrate that YTMO exhibits a tunable optical and conductive response, making it a promising candidate for optoelectronic, spintronic, and photovoltaic applications