Magnetic and electronic properties of Fe3O4/graphene heterostructures: First principles perspective

Wenbo Mi, Hua Yang, Yingchun Cheng, Guifeng Chen, Haili Bai

Research output: Contribution to journalArticlepeer-review

3 Scopus citations

Abstract

Magnetic and electronic properties of Fe3O4(111)/graphene heterostructures are investigated by first principles calculations. Different structural models have been considered, which differ in the interface termination of Fe3O4(111) surface with respect to the same monolayer graphene. In three models, the magnetic moment of Fe(A) has a major change due to less O atoms surrounding Fe(A) atoms than Fe(B). Magnetic moment is enhanced by 8.5%, 18.5%, and 8.7% for models (a), (b), and (c), respectively. Furthermore, the spin polarization of models (a) and (c) is lowered due to the simultaneous occurrence of density of states of spin-up Fe(A) and spin-down Fe(B) at Fermi lever. The spin polarization of model (b) remains the same as that of bulk Fe3O4. Our results suggest that different interface terminations and Fe(A) play an important role in determining the magnetism strength and spin polarization.
Original languageEnglish (US)
Pages (from-to)083711
JournalJournal of Applied Physics
Volume113
Issue number8
DOIs
StatePublished - Feb 27 2013

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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