Density-functional calculation of effective Coulomb interactions in metals

V. I. Anisimov and O. Gunnarsson
Phys. Rev. B 43, 7570 – Published 1 April 1991
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Abstract

The effective Coulomb interaction between the localized electrons is calculated for Fe and Ce. It is found that a change in the number of 3d electrons in Fe is only screened to about 50% inside the Fe atom where the change was made, although perfect (100%) screening was expected for a metallic system like Fe. In Ce, on the other hand, the screening is very efficient. The difference is discussed. For Ce the calculated Coulomb interaction (6 eV) is in satisfactory agreement with experiment, while the result (6 eV) for Fe is surprising large.

  • Received 9 October 1990

DOI:https://doi.org/10.1103/PhysRevB.43.7570

©1991 American Physical Society

Authors & Affiliations

V. I. Anisimov and O. Gunnarsson

  • Max-Planck-Institut für Festkörperforschung, D-7000 Stuttgart 80, Federal Republic of Germany

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Issue

Vol. 43, Iss. 10 — 1 April 1991

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