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作者:

Zhang, Ming (Zhang, Ming.) | Lin, Shenye (Lin, Shenye.) | Ren, Kun (Ren, Kun.) | Wang, Zhaohui (Wang, Zhaohui.) | Pan, Yanhong (Pan, Yanhong.) | Wang, Yan (Wang, Yan.) | Cui, Yanlei (Cui, Yanlei.) | Zhang, Wei (Zhang, Wei.) | Wang, Ruzhi (Wang, Ruzhi.) (学者:王如志)

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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.

关键词:

BiMn3Fe4O12 First-principle Magnetically induced ferroelectricity Multiferroic

作者机构:

  • [ 1 ] [Zhang, Ming]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Lin, Shenye]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Wang, Zhaohui]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Pan, Yanhong]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 5 ] [Wang, Yan]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 6 ] [Cui, Yanlei]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 7 ] [Zhang, Wei]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 8 ] [Wang, Ruzhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 9 ] [Ren, Kun]Beijing Univ Technol, Coll Automat, Beijing 100124, Peoples R China

通讯作者信息:

  • [Zhang, Ming]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

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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:94

中科院分区:3

被引次数:

WoS核心集被引频次: 3

SCOPUS被引频次: 3

ESI高被引论文在榜: 0 展开所有

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