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作者:

Lin, Shenye (Lin, Shenye.) | Zhang, Ming (Zhang, Ming.) | Wang, Zhaohui (Wang, Zhaohui.) | Pan, Yanhong (Pan, Yanhong.)

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EI Scopus SCIE

摘要:

We present a theoretical study on structural stability, magnetism and ferroelectricity in an A-site ordered cubic perovskite LaMn3Fe4O12 ( LMFO) compound using first-principle calculation. The calculated results indicated that LMFO was a thermodynamically stable insulator and the stability of the dual G-type antiferromagnetic (AFM) ordering was the most stable state among all considered spin configurations. Besides, a magnetically induced ferroelectricity with the theoretical maximum polarization of around 88.63 mu C/m(2) along the < 1 1 1 > directions was approved and the ferroelectricity was attributed to the probable interaction between Mn3+ and Fe3+ ions with a collinear spin configuration in this cubic perovskite structure. (C) 2017 Elsevier B.V. All rights reserved.

关键词:

Cubic perovskite LaMn3Fe4O12 Multiferroic

作者机构:

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

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 :

COMPUTATIONAL MATERIALS SCIENCE

ISSN: 0927-0256

年份: 2017

卷: 133

页码: 116-121

3 . 3 0 0

JCR@2022

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:169

中科院分区:3

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WoS核心集被引频次: 0

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