Computational modeling of the defect structure, hyperfine and magnetic properties of the Mn2+-doped magnetite of the composition MnxFe3-yO4 (y = ⅔ x)

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

Research output: Contribution to journalArticlepeer-review

Abstract

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 (US)
Article number112095
JournalMaterials Research Bulletin
Volume159
DOIs
StatePublished - Mar 2023

Keywords

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

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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