Electronic structure of CaFe₂O₄ with antiferromagnetic spin ordering

• OBATA Kenji

  Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology (KCT) Department of Biological Functions and Engineering, Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology (KIT), Kitakyushu Science and Research Park

• OBUKURO Yuki

  Department of Biological Functions and Engineering, Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology (KIT), Kitakyushu Science and Research Park

• MATSUSHIMA Shigenori

  Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology (KCT) Department of Biological Functions and Engineering, Graduate School of Life Science and Systems Engineering, Kyushu Institute of Technology (KIT), Kitakyushu Science and Research Park

• NAKAMURA Hiroyuki

  Integrated Arts and Science, Kitakyushu National College of Technology

• ARAI Masao

  Computational Materials Science Unit (CMSU), National Institute of Materials Science (NIMS)

• KOBAYASHI Kenkichiro

  Department of Materials Science and Chemical Engineering, Graduate School of Engineering, Shizuoka University

Abstract

The electronic structure of antiferromagnetic CaFe₂O₄ is calculated by using a generalized gradient approximation considering on-site Coulomb interaction between d-electrons (GGA+U). We found that the antiferromagnetic phase is the most stable among non-magnetic, ferromagnetic, and antiferromagnetic phases. With GGA+U, the band gap energy of CaFe₂O₄ is calculated to be ca. 1.9 eV. The lower conduction band consists of the Fe 3d states split into t_2g and e_g states by the octahedral FeO₆ environment. The Ca 3d states distribute upper conduction bands. On the other hand, the valence band is mainly composed of the interaction between Fe 3d and O 2p states. The valence band maximum is approximately located at the Z-point and the conduction band minimum at the X-point. This means that antiferromagnetic CaFe₂O₄ is an indirect energy gap material. The absolute value of the magnetic moment at Fe sites is calculated to be 4.16 µ_B, which is very close to experimental values.

Journal

• Journal of the Ceramic Society of Japan

  Journal of the Ceramic Society of Japan 121 (1417), 766-769, 2013

  The Ceramic Society of Japan

Keywords

• Antiferromagnetic CaFe₂O₄
• Ab initio calculation
• FLAPW
• GGA+U
• Spin ordering

Details

• CRID: 1390001205287845120
• NII Article ID: 130004480206
• DOI: 10.2109/jcersj2.121.766
• COI: 1:CAS:528:DC%2BC3sXhsFWktbbO
• ISSN: 13486535
• ISSN: 18820743
• Web Site: https://www.jstage.jst.go.jp/article/jcersj2/121/1417/121_JCSJ-N13051/_pdf
• Text Lang: en
• Data Source:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• Abstract License Flag: Disallowed