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

Abstract

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 µ_B/f.u. RhY₂O₄ is a promising candidate for semiconductor applications, characterized by advantageous elastic, magnetic, and electronic properties.