Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition Mn Fe3-O4 (y = ⅔ x)

K. S. Al-Rashdi, M. E. Elzain, M. S. Al-Barwani, E. A. Moore, H. M. Widatallah*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


The defect structure, hyperfine and magnetic properties of Mn2+-doped Fe3O4 of the composition MnxFe3-yO4(y=⅔x) are modeled using atomistic and DFT calculations. The atomistic simulations show the substitution of the Mn2+ ions for Fe3+ ones at the tetrahedral sites to be energetically favorable than their substitution at the octahedral sites. These Mn2+ impurities are charge-balanced by the occupation of either Mn2+ or Fe 3+ ions of interstitial tetrahedral sites. The method of GGA with on-site Coulomb interaction approximation for the exchange-correlation potential is used to calculate the electronic structure, hyperfine and magnetic moments of the structurally most preferred models. The results obtained show the model in which all the Mn2+ ions substitute for tetrahedral Fe 3+ ions with Fe3+ ions expelled to interstitial tetrahedral sites to be consistent with the observed experimental trends of the hyperfine and magnetic properties.

Original languageEnglish
Article number112095
Pages (from-to)112095
JournalMaterials Research Bulletin
Publication statusPublished - Mar 1 2023


  • DFT calculations
  • Defects
  • Hyperfine
  • Magnetic properties
  • Magnetite

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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