Ab initio calculations of Coulomb U parameters for transition-metal impurities

I. V. Solovyev and P. H. Dederichs
Phys. Rev. B 49, 6736 – Published 1 March 1994
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Abstract

We present ab initio calculations for the Coulomb U parameter of all transition-metal impurities in Rb. The U parameter increases in each row by filling up the d shell and decreases with increasing row number. In addition we find a strong configuration dependence, with the Hubbard U of 3d impurities being about 30% larger for the divalent configuration than for the monovalent one.

  • Received 22 October 1993

DOI:https://doi.org/10.1103/PhysRevB.49.6736

©1994 American Physical Society

Authors & Affiliations

I. V. Solovyev and P. H. Dederichs

  • Institut für Festkörperforschung des Forschungszentrums Jülich, D-52425 Jülich, Germany

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Vol. 49, Iss. 10 — 1 March 1994

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