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• W2072183863 endingPage "3521" @default.
• W2072183863 startingPage "3517" @default.
• W2072183863 abstract "Coulomb interaction strengths (${U}_{mathrm{dd}}$ and ${U}_{mathrm{ff}}$) 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 ${U}_{mathrm{dd}}$ 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 ${U}_{mathrm{dd}}$ (or ${U}_{mathrm{ff}}$) on the number of electrons ${n}_{d}$ (${n}_{f}$) or the electronic configuration is also shown here." @default.
• W2072183863 created "2016-06-24" @default.
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• W2072183863 date "1989-02-15" @default.
• W2072183863 modified "2023-10-13" @default.
• W2072183863 title "Calculation of Coulomb interaction strengths for 3<i>d</i>transition metals and actinides" @default.
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• W2072183863 doi "https://doi.org/10.1103/physrevb.39.3517" @default.
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