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<p>The ferromagnetic phase of TiV<sub>2</sub>Se<sub>4</sub> spinel is the most stable. Here, the equilibrium lattice constant is obtained as 10.79&#xa0;Å. According to the calculated formation and cohesive energies of− 2.147&#xa0;eV and − 84.859&#xa0;eV, TiV<sub>2</sub>Se<sub>4</sub> spinel is structurally stable. Curie temperature was obtained as 1865.89&#xa0;K. In the GGA + PBE approximation, the semiconducting band gap in the minority electron state is 1.78&#xa0;eV. In this approximation, a true half-metallic ferromagnetic material is obtained. However, in the GGA + mBJ approximation, both the majority and minority band gaps show semiconductor ferromagnetic character with band gaps of 0.312&#xa0;eV and 1.96&#xa0;eV, respectively. According to GGA + U approximations, TiV<sub>2</sub>Se<sub>4</sub> spinel shows a&#xa0;true half-metallic character for U = 1&#xa0;eV, while it starts to show a&#xa0;semiconducting character for U = 2&#xa0;eV, 3&#xa0;eV, and 4&#xa0;eV. The total magnetic moment was calculated as 12.00 µ<sub>B</sub>/f.u. This giant magnetic moment value makes TiV<sub>2</sub>Se<sub>4</sub> spinel a very attractive material for spintronic applications. The largest contribution comes from the V atom with a magnetic moment value of 2.364 µ<sub>B</sub>. In addition, TiV<sub>2</sub>Se<sub>4</sub> spinel satisfies the elastic stability conditions and is a ductile material at 0 GPa pressure. According to elastic and thermodynamic calculations, the Debye temperature values at 0 GPa pressure were 322.734&#xa0;K and 342.55&#xa0;K, respectively.</p>

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An alternative material obtained for spintronic applications using first-principles approximations: TiV2Se4 spinel

  • 期刊论文

  • 发表日期：

    2025年1月29日

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  • Yeliz Güleşci Kartal,
  • Wisam Ayad Ahmed Ahmed,
  • Evren Görkem Özdemir,
  • Semih Doğruer,
  • Fadime Irmak Balmumcu,
  • Ziya Merdan

摘要

The ferromagnetic phase of TiV2Se4 spinel is the most stable. Here, the equilibrium lattice constant is obtained as 10.79 Å. According to the calculated formation and cohesive energies of− 2.147 eV and − 84.859 eV, TiV2Se4 spinel is structurally stable. Curie temperature was obtained as 1865.89 K. In the GGA + PBE approximation, the semiconducting band gap in the minority electron state is 1.78 eV. In this approximation, a true half-metallic ferromagnetic material is obtained. However, in the GGA + mBJ approximation, both the majority and minority band gaps show semiconductor ferromagnetic character with band gaps of 0.312 eV and 1.96 eV, respectively. According to GGA + U approximations, TiV2Se4 spinel shows a true half-metallic character for U = 1 eV, while it starts to show a semiconducting character for U = 2 eV, 3 eV, and 4 eV. The total magnetic moment was calculated as 12.00 µB/f.u. This giant magnetic moment value makes TiV2Se4 spinel a very attractive material for spintronic applications. The largest contribution comes from the V atom with a magnetic moment value of 2.364 µB. In addition, TiV2Se4 spinel satisfies the elastic stability conditions and is a ductile material at 0 GPa pressure. According to elastic and thermodynamic calculations, the Debye temperature values at 0 GPa pressure were 322.734 K and 342.55 K, respectively.