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Indexed by:期刊论文

Date of Publication:2014-01-01

Journal:CMC-COMPUTERS MATERIALS & CONTINUA

Included Journals:SCIE、EI、Scopus

Volume:39

Issue:1

Page Number:73-84

ISSN No.:1546-2218

Key Words:Half-metallicity; first-principle; AcFe2O4; ThFe2O4; electronic structure; magnetic moment

Abstract:Electronic structure and magnetism of the rare-earth metals Ac and Th doped Fe3O4 Fe1-xRexFe2-yReyO4(Re=Ac, Th; x=0, 0.5, 1; y=0, 0.5, 1.0, 1.5, 2.0) are investigated by first-principle calculations. AcFe2O4, FeAc2O4 and ThFe2O4 are found to be II B-type half-metals. The large bonding-antibonding splitting is believed to be the origin of the gap for AcFe2O4, FeAc2O4 and ThFe2O4, resulting in a net magnetic moment of 9.0 mu(B), 4.0 mu(B) and 8.1 mu(B), respectively, compared with 4.0 mu(B) of Fe3O4. Also, the conductance of AcFe2O4 and ThFe2O4 are both slightly larger than that of Fe3O4. It can be predicted that the new rare-earth half-metals AcFe2O4. and ThFe2O4 have wider application ground in spin electronic devices due to their larger magnetoresistance and higher conductivity than that of Fe3O4. The half-metallic feature can be maintained up to the lattice contraction of 8%, 3% and 4% for Fe3O4, AcFe2O4 and ThFe2O4, respectively.