First-Principles Calculations to Investigate Spin-Oriented Magnetic Phases, Band Gaps, Elastic, and Thermodynamic Calculations of VNi2O4

Ak F., Özdemir E. G., Merdan Z.

CHEMICAL PHYSICS, cilt.581, ss.112252-112261, 2024 (SCI-Expanded)

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 581
  • Basım Tarihi: 2024
  • Doi Numarası: 10.1016/j.chemphys.2024.112252
  • Dergi Adı: CHEMICAL PHYSICS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Chimica, INSPEC
  • Sayfa Sayıları: ss.112252-112261
  • Gazi Üniversitesi Adresli: Evet

Özet

In this study, spin and U-Coulomb interactions-dependent electronic structure, pressure-dependent elastic, and thermodynamics studies of VNi2O4 were performed. The ferromagnetic (FM) phase was the most stable magnetic phase. The lattice parameter was calculated as 8.32 Å. The bulk modules were calculated as 197.695 GPa and 198.038 GPa, respectively, in the initial condition and the elastic calculations, so the initial and elastic conditions were compatible. VNi2O4 material had band gaps of 1.597 eV, 2.159 eV, 2.659 eV, 3.094 eV, 3.439 eV, 3.729 eV, and 3.978 eV in the majority spin electrons in the Generalized Gradient Approximation (GGA), and U-Coulomb interactions (U = 1, 2, 3, 4, 5 and 6 eV), respectively. Hence, it was a true half-metallic ferromagnetic. VNi2O4 was ductile at 0 GPa, with a Debye temperature of 586.596 K. The net magnetic moment of VNi2O4 was 6.00 μB/ f.u. As a result, VNi2O4 provides all the necessary conditions for spintronic applications.