The structural, magnetic, and pressure-induced elastic predictions of ZrPd2O4 oxide spinel via GGA, GGA+mBJ, and GGA+U approximations
Evren Görkem Özdemir, Semih Doğruer
Abstract
According to the electronic, structural and magnetic results, ZrPd 2 O 4 oxide spinel was obtained as a magnetic semiconductor material with both up and down spin characters. The different calculation approximations applied have affected the semiconductor band gaps. The largest difference in band gaps was obtained when using the GGA + mBJ approach. The U values applied according to the Coulomb interaction parameters increased the band gaps and equilibrium lattice parameters. While the equilibrium lattice parameter was obtained as 9.16 Å in the GGA approach, the lattice parameter values for U = 1, 2, 3, and 4 eV values were obtained as 9.17 Å, 9.18 Å, 9.19 Å and 9.20 Å, respectively. The energetically most stable state was obtained in the GGA approach. The magnetic moment value of the ZrPd 2 O 4 spinel was calculated as 8.00 µ B /cell. The magnetic moment values at the equilibrium lattice point of the Pd, Zr, and O atoms were obtained as 1.301 µ B /f.u, 0.0754 µ B /f.u. and 0.273 µ B /f.u, respectively. ZrPd 2 O 4 oxide spinel is resistant to mechanical deformations according to its elastic properties. The Debye temperature was obtained as 417 K at 0 GPa.