Multipole representation for anisotropic Coulomb interactions

نویسندگان

چکیده

Multipole representation is proposed for the anisotropic Coulomb interactions in solids. Any local can be expressed as product of two multipole operators, and interaction parameters are systematically classified based on point group symmetry. The form restricted not only by symmetry Hermiticity but also spatial structure interaction, which closely related to presence or absence odd-rank multipoles. As an exemplary demonstration, screened SrVO$_3$ considered, where a few necessary its description. By comparing it with unscreened version, totally symmetric $A_1$ found strongly suppressed, component still gives dominant contribution part interaction. applied localized $f$-electron wave functions, give same-order one-body level splitting estimated band calculation.

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ژورنال

عنوان ژورنال: Physical Review B

سال: 2021

ISSN: ['1098-0121', '1550-235X', '1538-4489']

DOI: https://doi.org/10.1103/physrevb.104.l081108