Abstract
A linear-response method based on plane-wave basis density-functional theory to calculate the effective Coulomb interaction (U) between closed-shell localized electrons is suggested and applied to the 3d closed-shell systems (Cu, Zn, and ZnO). Since the closed-shell localized states are far below the Fermi level, a large local perturbation potential (α) projected to the localized states is applied to induce a purposeful density response (Δ n ). From the α, the perturbation potential cost for the density response onset, by which the Δ n begins to be induced, is removed. The main screening channel for the effective Coulomb interaction is the itinerant electrons deoccupied from the perturbed localized states. The Cu, Zn, and ZnO 3d electron binding energies are calculated based on the local density approximation plus U, with the U values being calculated from the linear-response and being found to be in good agreement with the experimental values.
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Lee, WJ., Kim, YS. Linear-response calculation of the effective coulomb interaction between closed-shell localized electrons: Cu, Zn, and ZnO. Journal of the Korean Physical Society 60, 781–786 (2012). https://doi.org/10.3938/jkps.60.781
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DOI: https://doi.org/10.3938/jkps.60.781