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ARTICLE

Electronic Structure and Magnetic Properties of New Rare-earth Half-metallic Materials AcFe₂O₄ and ThFe₂O₄: Ab Initio Investigation

Jingguo Yan¹, Xudong Wang¹, Man Yao^1,2, Ning Hu^3,4

1 School of Materials Science and Engineering, Dalian University of Technology, Dalian, China.
2 Corresponding author: Man Yao. Email: yaoman@dlut.edu.cn
3 Department of Engineering Mechanics, College of Aerospace Engineering, Chongqing University, Chongqing, China.
4 Corresponding author: Ning Hu. Email: ninghu@cqu.edu.cn or huning@faculty.chiba-u.jp

Computers, Materials & Continua 2014, 39(1), 73-84. https://doi.org/10.3970/cmc.2014.039.073

Abstract

Electronic structure and magnetism of the rare-earth metals Ac and Th doped Fe₃O₄ Fe_1-xRe_xFe_2-yRe_yO₄(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 9.0μ_B, 4.0μ_B and 8.1μ_B, respectively, compared with 4.0μ_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.

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