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Mott-Hubbard Band and Charge Transfer Gap in La2CuO4

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Advances in Superconductivity III

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Abstract

The Mott-Hubbard (MH) band and the charge transfer gap in La2CuO4 is investigated theoretically. The calculation of the band structure is made for the 5-orbital system of the CuO4 plane which is composed by the usual CuO2 plane plus O2 at the two apical O sites. The orbitals are assumed to be all subjected to the MH splitting. We apply Hubbard’s approximation to the Coulomb interactions between electrons in same orbital states and the Hartree-Fock approximation to the Coulomb interactions between electrons in different orbitalstates. The obtained result shows that about one hole enters into d(3z2−r2) (with the z axis perpendicular to the CuO2 plane) rather than d(x2−y2), and that the calculated value of the charge transfer gap is close to the observed value 1.5 eV.

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Author information

Authors and Affiliations

  1. Institute for Materials Research, Tohoku University, Aoba-ku, Sendai, 980, Japan

    Mitsuo Kataoka

Authors
  1. Mitsuo Kataoka
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Editors and Affiliations

  1. Electrotechnical Laboratory, Umezono, Tsukuba 305, Japan

    Koji Kajimura

  2. School of Engineering, Nagoya University, Chikusa-ku, Nagoya 464, Japan

    Hisao Hayakawa

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© 1991 Springer-Verlag Tokyo

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Kataoka, M. (1991). Mott-Hubbard Band and Charge Transfer Gap in La2CuO4 . In: Kajimura, K., Hayakawa, H. (eds) Advances in Superconductivity III. Springer, Tokyo. https://doi.org/10.1007/978-4-431-68141-0_10

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  • DOI: https://doi.org/10.1007/978-4-431-68141-0_10

  • Publisher Name: Springer, Tokyo

  • Print ISBN: 978-4-431-68143-4

  • Online ISBN: 978-4-431-68141-0

  • eBook Packages: Springer Book Archive

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