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<p>The semiconducting character of RhY<sub>2</sub>O<sub>4</sub> oxide spinel was investigated using first-principles approximations. As a result of the optimization curve, RhY<sub>2</sub>O<sub>4</sub> was obtained as a ferromagnet with an equilibrium lattice parameter of 9.46&#xa0;Å with the help of the GGA approximation. When U = 1, 2, 3, and 4&#xa0;eV were used, the lattice parameters were obtained as 9.49&#xa0;Å, 9.52&#xa0;Å, 9.55&#xa0;Å, and 9.58&#xa0;Å, respectively. The GGA approximation yielded the band gap values with the lowest semiconductor character, measuring 0.352&#xa0;eV for the majority electron spin and 0.134&#xa0;eV for the minority electron spin. Both direct and indirect band gaps were observed in the majority and minority electron spins. Elastic calculations confirmed the elastic stability of RhY<sub>2</sub>O<sub>4</sub>. Furthermore, the Debye temperature was determined to be 480.942&#xa0;K at 0 GPa pressure. Poisson’s and B/G ratios were obtained at this pressure as 0.278 and 1.92, respectively. According to these results, RhY<sub>2</sub>O<sub>4</sub> spinel is ductile. However, with increasing pressure, brittleness properties begin at about 10 GPa. RhY<sub>2</sub>O<sub>4</sub> has a total magnetic moment of 6.000 µ<sub>B</sub>/f.u. RhY<sub>2</sub>O<sub>4</sub> is a promising candidate for semiconductor applications, characterized by advantageous elastic, magnetic, and electronic properties.</p>

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Semiconducting character analysis of RhY2O4 oxide spinel via GGA, GGA + mBJ, and GGA + U approximations

  • 期刊论文

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  • 发表日期：

    2025年6月9日

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  • Fermin Ak,
  • Evren Görkem Özdemir,
  • Hossein A. Rahnamaye Aliabad

摘要

The semiconducting character of RhY2O4 oxide spinel was investigated using first-principles approximations. As a result of the optimization curve, RhY2O4 was obtained as a ferromagnet with an equilibrium lattice parameter of 9.46 Å with the help of the GGA approximation. When U = 1, 2, 3, and 4 eV were used, the lattice parameters were obtained as 9.49 Å, 9.52 Å, 9.55 Å, and 9.58 Å, respectively. The GGA approximation yielded the band gap values with the lowest semiconductor character, measuring 0.352 eV for the majority electron spin and 0.134 eV for the minority electron spin. Both direct and indirect band gaps were observed in the majority and minority electron spins. Elastic calculations confirmed the elastic stability of RhY2O4. Furthermore, the Debye temperature was determined to be 480.942 K at 0 GPa pressure. Poisson’s and B/G ratios were obtained at this pressure as 0.278 and 1.92, respectively. According to these results, RhY2O4 spinel is ductile. However, with increasing pressure, brittleness properties begin at about 10 GPa. RhY2O4 has a total magnetic moment of 6.000 µB/f.u. RhY2O4 is a promising candidate for semiconductor applications, characterized by advantageous elastic, magnetic, and electronic properties.