Transferable integrals in a deformation density approach to crystal orbital calculations. VII. Crystal field theory using measured densities and potentials

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Measured Fourier coefficients of the electronic charge density in a crystal can be used to construct the Coulomb potential and the Slater potential. For large values of K, where measurements cannot be made, the Fourier coefficients reduce to those which would result from the assembled neutral atoms, neglecting charge flow due to bonding. Thus the Fourier coefficients for large K can be found from atomic structure factors. Measured potentials constructed in this way can be used in band structure calculations and in crystal field theory. Results for CU2O are discussed.