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First-principle investigation on perovskite La1-xEuxGaO3
  • ISSN号:1674-1056
  • 期刊名称:《中国物理B:英文版》
  • 时间:0
  • 分类:O484.1[理学—固体物理;理学—物理] O561.2[理学—原子与分子物理;理学—物理]
  • 作者机构:[1]Laboratory of Solid State Microstructures and School of Physics, Nanjing University, Nanjing 210093, China, [2]Zhangjiagang Campus, Jiangsu University of Science and Technology, Zhangjiagang 215600, China
  • 相关基金:Project supported by the National Natural Science Foundation of China (Grant Nos. U 1332205, 11274153, 10974081, and 10979017) and the Postdoctoral Fund of Jiangsu Province, China (Grant No. 1301019B). We are grateful to the High Performance Computing Center of Nanjing University for the award of CPU hours.
中文摘要:

The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La1-xEuxGaO3(x = 0, 0.25, 0.5, 0.75, and 1) within the scheme of generalized gradient approximation. The spin-polarized calculations demonstrate that the ground state is an antiferromagnetic insulator for x ≤ 0.5, while it is ferromagnetic halfmetal at x > 0.5. The substitutions of magnetic Eu ions for non-magnetic La ions produce and strength spin polarization,which forcefully urges the system from the insulator to the half metal. Meanwhile, Eu doping strengthens a stoner mechanism for ferromagnetism of La1-xEuxGaO3(x = 0.75 and 1), which may lead to a rapid increasing in the total magnetic moment and therefore, antiferromagnetic–ferromagnetic transition happens.

英文摘要:

The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La1-xEuxGaO3 (x = 0, 0.25, 0.5, 0.75, and 1) within the scheme of generalized gradient approximation. The spin-polarized calculations demonstrate that the ground state is an antiferromagnetic insulator for x ≤ 0.5, while it is ferromagnetic halfmetal at x 〉 0.5. The substitutions of magnetic Eu ions for non-magnetic La ions produce and strength spin polarization, which forcefully urges the system from the insulator to the half metal. Meanwhile, Eu doping strengthens a stoner mechanism for ferromagnetism of La1-xEuxGaO3 (x = 0.75 and 1), which may lead to a rapid increasing in the total magnetic moment and therefore, antiferromagnetic-ferromagnetic transition happens.

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期刊信息
  • 《中国物理B:英文版》
  • 中国科技核心期刊
  • 主管单位:中国科学院
  • 主办单位:中国物理学会和中国科学院物理研究所
  • 主编:欧阳钟灿
  • 地址:北京 中关村 中国科学院物理研究所内
  • 邮编:100080
  • 邮箱:
  • 电话:010-82649026 82649519
  • 国际标准刊号:ISSN:1674-1056
  • 国内统一刊号:ISSN:11-5639/O4
  • 邮发代号:
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  • 被引量:406