The structural, magnetic, and pressure-induced elastic predictions of ZrPd2O4 oxide spinel via GGA, GGA+mBJ, and GGA+U approximations
Journal of Magnetism and Magnetic Materials, vol.568, 2023 (SCI-Expanded, Scopus)
- Publication Type: Article / Article
- Volume: 568
- Publication Date: 2023
- Doi Number: 10.1016/j.jmmm.2023.170417
- Journal Name: Journal of Magnetism and Magnetic Materials
- Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Communication Abstracts, INSPEC, Metadex, Civil Engineering Abstracts
- Keywords: Oxide spinel, Coulomb interactions, Semiconductor, Elasticity, Ferromagnetic
- Ankara Yıldırım Beyazıt University Affiliated: Yes
Abstract
© 2023 Elsevier B.V.According to the electronic, structural and magnetic results, ZrPd2O4 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 ZrPd2O4 spinel was calculated as 8.00 µB/cell. The magnetic moment values at the equilibrium lattice point of the Pd, Zr, and O atoms were obtained as 1.301 µB/f.u, 0.0754 µB/f.u. and 0.273 µB/f.u, respectively. ZrPd2O4 oxide spinel is resistant to mechanical deformations according to its elastic properties. The Debye temperature was obtained as 417 K at 0 GPa.