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Fourier Coefficients of Crystal Potentials
Phys. Rev. 112, 73 – Published 1 October, 1958
DOI: https://doi.org/10.1103/PhysRev.112.73
Abstract
A method is developed for the calculation of the Fourier coefficients of the electrostatic potential of a given distribution of valence electrons in a solid. The valence electron wave functions are expressed as combinations of orthogonalized plane waves. The treatment takes full account of the nonspherical character of the atomic polyhedron. Application is made to lithium.
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Omitted endnote
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Omitted endnote