The structural, magnetic, and pressure-induced elastic predictions of ZrPd2O4 oxide spinel via GGA, GGA plus mBJ, and GGA plus U approximations

ÖZDEMİR E. G., DOĞRUER S.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, cilt.568, 2023 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 568
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1016/j.jmmm.2023.170417
  • Dergi Adı: JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Aerospace Database, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, INSPEC, Metadex, Civil Engineering Abstracts
  • Gazi Üniversitesi Adresli: Evet

Özet

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 angstrom in the GGA approach, the lattice parameter values for U = 1, 2, 3, and 4 eV values were obtained as 9.17 angstrom, 9.18 angstrom, 9.19 angstrom and 9.20 angstrom, 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 mu B/cell. The magnetic moment values at the equilibrium lattice point of the Pd, Zr, and O atoms were obtained as 1.301 mu B/f.u, 0.0754 mu B/f.u. and 0.273 mu B/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.