Electronic structure of Bi_2CuO_4 with antiferromagnetic spin ordering

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概要

• 論文の詳細を見る

• The electronic structure of antiferromagnetic Bi_2CUO_4 is calculated by using generalized gradient approximation considering on-site Coulomb interaction between d-electrons (GGA+U). The GGA+U calculation indicates clearly that the antiferromagnetic phase is the stablest among non-magnetic, ferromagnetic and antiferromagnetic phases. By using U parameter (7.48 eV) and J parameter (0.95 eV), the band gap energy of Bi_2CuO_4 is calculated to be ca. 2.4 eV, which is comparable to the experimental one. The valence band maximum is approximately located at the X-point and the conduction band minimum at the F-point. This means that antiferromagnetic Bi_2CuO_4 is an indirect energy gap material. The calculated total density of states of Bi_2CuO_4 well corresponds to the state density experimentally deduced by x-ray photoelectron and electron-energy-loss spectroscopy. Also, it is found from the partial density of states analysis that the top of the valence band is mainly formed by O 2p orbitals, whereas the lower conduction band mainly consists of Cu 3d_x^2_<-y>^2 orbitals. The magnetic moment at Cu sites is calculated to be 0.72 μ_B, which is close to experimental values.

• 社団法人日本セラミックス協会の論文
• 2008-04-01

著者

• Matsushima Shigenori

  Department of Materials Science and Chemical Engineering, Kitakyushu National College of Technology

• 中村 裕之

  北九州工業高等専門学校

• Arai M

  National Institute For Materials Science

• Arai Masao

  Computational Materials Science Center (cmsc) National Institute Of Materials Science (nims)

• Arai M

  Department Of Applied Physics University Of Tokyo

• Arai Masao

  National Institute For Research In Inorganic Materials

• Yamada Kenij

  Department of Cardiology,Nagoya Daini Red Cross Hospital

• Yamada Kenij

  Department Of Materials Science And Chemical Engineering Kitakyushu National College Of Technology

• Arai M

  Computational Materials Science Center (cmsc) National Institute Of Materials Science (nims)

• Matsushima Shigenori

  Department Of Applied Chemistry Ehime University

• Matsushima Shigenori

  Department Of Applied Chemistry Faculty Of Engineering Ehime University

• Arai M

  Univ. Tokyo Tokyo Jpn

• Matsushima Shigenori

  Dep. Of Materials Sci. And Chemical Engineering Kitakyushu National Coll. Of Technol.

• NAKAMURA Hiroyuki

  Integrated Arts and Science, Kitakyushu National College of Technology

• KOBAYASHI Kenkichiro

  Department of Materials Science, Shizuoka University

• Arai Masao

  Computational Materials Science Center National Institute For Materials Science

• Kobayashi Kenkichiro

  Department Of Materials Science Shizuoka University

• Kobayashi Kenkichiro

  Department Of Applied Chemistry Faculty Of Engineering Ehime University

• Nakamura Hiroyuki

  Integrated Arts And Science Kitakyushu National College Of Technology

• Nakamura Hiroyuki

  Department Of Integrated Arts And Science Kitakyushu National College Of Technology

• Yamada Kenji

  Department Of Biochemistry Kanazawa Medical University

• YAMADA Kenji

  Department of Applied Chemistry, Faculty of Engineering, Chiba University

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