Effect of Mn substitution for Fe in multiferroic BiFeO3: A first-principles study

Hai Wang, Haitao Huang, Biao Wang

Research output: Journal article publicationJournal articleAcademic researchpeer-review

17 Citations (Scopus)


The effect of B-site Mn doping on the structural, electronic, and magnetic properties of multiferroic BiFe1-xMnxO3(0≤x ≤0.5) systems has been investigated based on the first-principles calculations within the density functional theory using virtual crystal approximation (VCA). Our structural parameters of pure BiFeO3agree well with experimental values and previous theoretical results. B-site Mn doping has significant effect on the electronic and magnetic properties of BiFeO3, which are determined by Fe 3d-O 2p and Fe 3d-Fe 3d interactions. The induced magnetism may beascribed to the superexchange interaction of Fe3+-O2+-Mn3+. The total magnetization depends on the Mn content rather than the volume effect of unit cell. The results may shed some light on the controlling and tuning of the multiferroic properties of BiFeO3.
Original languageEnglish
Pages (from-to)184-189
Number of pages6
JournalScience of Advanced Materials
Issue number2
Publication statusPublished - 1 Jun 2010


  • BFO
  • First principles
  • Multiferroic

ASJC Scopus subject areas

  • General Materials Science


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