Atomistic simulation and ab initio study of the defect structure of spinel-related Li 0.5-0.5xMg xFe 2.5-0.5xO 4

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

Research output: Contribution to journalArticlepeer-review


The position of magnesium ions in Mg 2+-doped lithium ferrite of the composition Li 0.5-0.5xMg xFe 2.5-0.5xO 4, which has been a matter of uncertainty among some experimentalists, is investigated using interatomic potential and ab initio DFT calculations. Among possible 19 defect structure models, some of which have been reported experimentally to be the most favorable, the lowest energy is found for Mg 2+ ions evenly replacing Li + and Fe 3+ ion on octahedral sites. This gives a decrease in magnetisation for the Mg 2+-doped ferrite relative to the un-doped lithium ferrite. The results suggest that some experimental observations of increased magnetisation of spinel lithium ferrite on Mg 2+-doping could be due to substitution of Mg 2+ or Li + on tetrahedral sites at the high temperatures used in preparation of the solid and/or the presence of undetected defects in the initial precursors.

Original languageEnglish (US)
Pages (from-to)3995-4000
Number of pages6
JournalMaterials Research Bulletin
Issue number12
StatePublished - Dec 2012


  • A. Ceramics
  • A. Inorganic compounds
  • D. Crystal structure
  • D. Defect

ASJC Scopus subject areas

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


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