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

Abstract The semiconducting character of RhY 2 O 4 oxide spinel was investigated using first-principles approximations. As a result of the optimization curve, RhY 2 O 4 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 RhY 2 O 4 . 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, RhY 2 O 4 spinel is ductile. However, with increasing pressure, brittleness properties begin at about 10 GPa. RhY 2 O 4 has a total magnetic moment of 6.000 µ B /f.u. RhY 2 O 4 is a promising candidate for semiconductor applications, characterized by advantageous elastic, magnetic, and electronic properties.