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Calculation of Coulomb interaction strengths for 3d transition metals and actinides

Bandyopadhyay, T and Sarma, DD (1989) Calculation of Coulomb interaction strengths for 3d transition metals and actinides. In: Phys. Rev. B, 39 (6). pp. 3517-3521.

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Official URL: http://prb.aps.org/abstract/PRB/v39/i6/p3517_1


Coulomb interaction strengths (Udd and Uff) have been calculated from Hartree-Fock-Slater atomic calculations for 3d transition and 5f actinide elements, respectively. By decomposing the different contributions to the response (screening) to the 3d charge fluctuation, we show that a substantial reduction in Udd arises due to the relaxation of the 3d charge distribution itself. This, combined with the screening due to the response of the 4s charge density, is shown to provide a very compact screening charge comparable to the metallic case, explaining the success of the atomic calculations for estimating U even in the metals. A pronounced dependence of Udd (or Uff) on the number of electrons nd (nf) or the electronic configuration is also shown here.

Item Type: Journal Article
Publication: Phys. Rev. B
Publisher: The American Physical Society
Additional Information: Copyright of this article belongs to The American Physical Society.
Keywords: Exchange,correlation,dielectric and magnetic response functions,plasmons.
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 25 Aug 2010 09:47
Last Modified: 19 Sep 2010 06:14
URI: http://eprints.iisc.ac.in/id/eprint/31523

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