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  • Letter

Multipole representation for anisotropic Coulomb interactions

Shoma Iimura1,*, Motoaki Hirayama2,3,*, and Shintaro Hoshino1,†

  • 1Department of Physics, Saitama University, Sakura-ku, Saitama 338-8570, Japan
  • 2Quantum-Phase Electronics Center, The University of Tokyo, Bunkyo-ku, Tokyo 113-8656, Japan
  • 3RIKEN Center for Emergent Matter Science (CEMS), Wako, Saitama 351-0198, Japan

  • *These authors contributed equally to this work.
  • †hoshino@mail.saitama-u.ac.jp

Phys. Rev. B 104, L081108 – Published 16 August, 2021

DOI: https://doi.org/10.1103/PhysRevB.104.L081108

Abstract

Multipole representation is proposed for the anisotropic Coulomb interactions in solids. Any local interactions can be expressed as the product of two multipole operators, and the interaction parameters are systematically classified based on the point group symmetry. The form of the multipole interactions are restricted not only by the symmetry and Hermiticity but also by the spatial structure of the interaction, which is closely related to the presence or absence of the odd-rank multipoles. As an exemplary demonstration, the screened Coulomb interaction for SrVO3 is considered, where only a few parameters are necessary for its description. By comparing it with the unscreened version, the totally symmetric A1 representation is found to be strongly suppressed, but the A1 component still gives a dominant contribution for the anisotropic part of the interaction. The anisotropic interactions are also applied to the localized two f-electron wave functions, which give the same-order contribution as the one-body level splitting estimated by the band structure calculation.

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