TY - EJOU AU - Yan, Jingguo AU - Wang, Xudong AU - Yao, Man AU - Hu, Ning TI - Electronic Structure and Magnetic Properties of New Rare-earth Half-metallic Materials AcFe2O4 and ThFe2O4: Ab Initio Investigation T2 - Computers, Materials \& Continua PY - 2014 VL - 39 IS - 1 SN - 1546-2226 AB - 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 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. KW - Half-metallicity KW - first-principle KW - AcFe2O4 KW - ThFe2O4 KW - electronic structure KW - magnetic moment DO - 10.3970/cmc.2014.039.073