Electronic Structure and Magnetic Properties of New Rare-earth Half-metallic Materials AcFe2O4 and ThFe2O4: Ab Initio Investigation
Jingguo Yan1, Xudong Wang1, Man Yao1,2, Ning Hu3,4
CMC-Computers, Materials & Continua, Vol.39, No.1, pp. 73-84, 2014, DOI:10.3970/cmc.2014.039.073
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 9.0μB, 4.0μB and 8.1μB, respectively, compared with 4.0μB 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 More >
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