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摘要:
The lattice parameters, electronic structure, magnetism and multiferroicity of compound BiMn3Fe4O12 were investigated by using the first-principle calculations. The total energy calculations indicated that BiMn3Fe4O12 was a G-type antiferromagnetic insulator. The ferroelectricity was induced by magnetism and originated from the hybridization between Fe and Mn ions. The electric polarization was predicted to be around 39 mu C/m(2) along < 111 > orientation. It was sensitive to the lattice distortion such as Fe ion shift of FeO6 octahedron and a great improvement in electric polarization could be possibly achieved by strain engineering or inducing chemical pressure. Furthermore, the effects of on-site Coulomb repulsion on electronic structure, magnetism, and ferroelectricity were also discussed. It was showed that with increasing U the spin splitting increased, resulting in an increased ban-gap and hybridization between Fe and Mn ions, and then electric polarization. (C) 2017 Elsevier B.V. All rights reserved.
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来源 :
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
ISSN: 0304-8853
年份: 2017
卷: 441
页码: 296-302
2 . 7 0 0
JCR@2022
ESI学科: PHYSICS;
ESI高被引阀值:158
中科院分区:3