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Electronic charge density in simple metals
Authors:J. Hafner
Affiliation:Max-Planck-Institut für Festkörperforschung Heisenbergstraβe 1, D 7000 Stuttgart 80, Germany
Abstract:The valence electron density is calculated for aluminum, magnesium, and sodium using an OPW-based pseudopotential method. The Fourier transform of the charge density is used to calculate atomic form factors which compare very well with experimental X-ray scattering form factors. The non-local and energy-dependent nature of the pseudopotential and corrections from the orthogonalization hole are shown to be important.
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