Magnetic, pressure-dependent elastic, and band gap calculations of VCo2O4 oxide spinel via GGA, GGA+mBJ, and GGA+U

Abstract

The basis of spintronics is the technology involving nano-sized devices whose spins are directed. Therefore, materials that provide magnetic and 100 % spin polarization are remarkable. The ferromagnetic phase of VCo2O4 has obtained the most stable. In the GGA approximation, the equilibrium lattice constant and magnetic moment values were 8.34 Å and 10.00 μB/f.u., respectively. The band gaps in the GGA and GGA + mBJ approximations were calculated as 1.262 eV and 4.847 eV. The band gap values for Coulomb interactions U = 1, 2, 3, and 4 eV were obtained as 1.268 eV, 1.273 eV, 1.279 eV, and 1.286 eV, respectively. The elastic calculations showed that VCo2O4 was mechanically stable and ductile. The Debye temperature was calculated as 565 K at 0 GPa pressure. As a result, VCo2O4 oxide spinel has been obtained as a true half-metallic ferromagnetic material and will be a very good alternative for spintronic applications.