Akademik Veri Yönetim Sistemi
THEORETICAL CHEMISTRY ACCOUNTS, cilt.144, sa.2, 2025 (SCI-Expanded)
The ferromagnetic phase of TiV2Se4 spinel is the most stable. Here, the equilibrium lattice constant is obtained as 10.79 & Aring;. 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 mu B/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 mu B. 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.