中国物理B ›› 2016, Vol. 25 ›› Issue (5): 58102-058102.doi: 10.1088/1674-1056/25/5/058102

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

First-principles study of the structural, electronic, and magnetic properties of double perovskite Sr2FeReO6 containing various imperfections

Yan Zhang(张研), Li Duan(段理), Vincent Ji, Ke-Wei Xu(徐可为)   

  1. 1. School of Materials Science and Engineering, Chang'an University, Xi'an 710061, China;
    2. ICMMO/SP2M, UMR CNRS 8182, Université Paris-Sud, 91405 Orsay Cédex, France;
    3. State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China
  • 收稿日期:2015-12-15 修回日期:2016-01-28 出版日期:2016-05-05 发布日期:2016-05-05
  • 通讯作者: Yan Zhang E-mail:yan.zhang@chd.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 51501017).

First-principles study of the structural, electronic, and magnetic properties of double perovskite Sr2FeReO6 containing various imperfections

Yan Zhang(张研)1, Li Duan(段理)1, Vincent Ji2, Ke-Wei Xu(徐可为)3   

  1. 1. School of Materials Science and Engineering, Chang'an University, Xi'an 710061, China;
    2. ICMMO/SP2M, UMR CNRS 8182, Université Paris-Sud, 91405 Orsay Cédex, France;
    3. State Key Laboratory for Mechanical Behavior of Materials, Xi'an Jiaotong University, Xi'an 710049, China
  • Received:2015-12-15 Revised:2016-01-28 Online:2016-05-05 Published:2016-05-05
  • Contact: Yan Zhang E-mail:yan.zhang@chd.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 51501017).

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摘要： The structural, electronic, and magnetic properties of double perovskite Sr2FeReO6 containing eight different imperfections of FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges, VFe, VRe, VO or VSr vacancies have been studied by using the first-principles projector augmented wave (PAW) within generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction (GGA+U). No obvious structural changes are observed for the imperfect Sr2FeReO6 containing FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges, or VSr vacancy defects. However, the six (eight) nearest oxygen neighbors of the vacancy move away from (close to) VFe or VRe (VO) vacancies. The half-metallic (HM) character is maintained for the imperfect Sr2FeReO6 containing FeRe or ReFe antisites, Fe1-Re4 interchange, VFe, VO or VSr vacancies, while it vanishes when the Fe1-Re1 interchange or VRe vacancy is presented. So the Fe1-Re1 interchange and the VRe vacancy defects should be avoided to preserve the HM character of Sr2FeReO6 and thus usage in spintronic devices. In the FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges cases, the spin moments of the Fe (Re) cations situated on Re (Fe) antisites are in an antiferromagnetic coupling with those of the Fe(Re) cations on the regular sites. In the VFe, VRe, VO, or VSr vacancies cases, a ferromagnetic coupling is obtained within each cation sublattice, while the two cation sublattices are coupled antiferromagnetically. The total magnetic moments μtot ( μB/f.u.) of the imperfect Sr2FeReO6 containing eight different defects decrease in the sequence of VSr vacancy (3.50), VRe vacancy (3.43), FeRe antisite (2.74), VO vacancy (2.64), VFe vacancy (2.51), ReFe antisite (2.29), Fe1-Re4 interchange (1.96), Fe1-Re1 interchange (1.87), and the mechanisms of the saturation magnetization reduction have been analyzed.

关键词: double perovskite, imperfections, electronic properties, magnetic properties

Abstract: The structural, electronic, and magnetic properties of double perovskite Sr2FeReO6 containing eight different imperfections of FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges, VFe, VRe, VO or VSr vacancies have been studied by using the first-principles projector augmented wave (PAW) within generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction (GGA+U). No obvious structural changes are observed for the imperfect Sr2FeReO6 containing FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges, or VSr vacancy defects. However, the six (eight) nearest oxygen neighbors of the vacancy move away from (close to) VFe or VRe (VO) vacancies. The half-metallic (HM) character is maintained for the imperfect Sr2FeReO6 containing FeRe or ReFe antisites, Fe1-Re4 interchange, VFe, VO or VSr vacancies, while it vanishes when the Fe1-Re1 interchange or VRe vacancy is presented. So the Fe1-Re1 interchange and the VRe vacancy defects should be avoided to preserve the HM character of Sr2FeReO6 and thus usage in spintronic devices. In the FeRe or ReFe antisites, Fe1-Re1 or Fe1-Re4 interchanges cases, the spin moments of the Fe (Re) cations situated on Re (Fe) antisites are in an antiferromagnetic coupling with those of the Fe(Re) cations on the regular sites. In the VFe, VRe, VO, or VSr vacancies cases, a ferromagnetic coupling is obtained within each cation sublattice, while the two cation sublattices are coupled antiferromagnetically. The total magnetic moments μtot ( μB/f.u.) of the imperfect Sr2FeReO6 containing eight different defects decrease in the sequence of VSr vacancy (3.50), VRe vacancy (3.43), FeRe antisite (2.74), VO vacancy (2.64), VFe vacancy (2.51), ReFe antisite (2.29), Fe1-Re4 interchange (1.96), Fe1-Re1 interchange (1.87), and the mechanisms of the saturation magnetization reduction have been analyzed.

Key words: double perovskite, imperfections, electronic properties, magnetic properties

中图分类号:  (Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides))

  • 81.05.Je
71.55.Jv (Disordered structures; amorphous and glassy solids) 71.23.-k (Electronic structure of disordered solids) 75.25.-j (Spin arrangements in magnetically ordered materials (including neutron And spin-polarized electron studies, synchrotron-source x-ray scattering, etc.))