Hartree-Fock-Slater procedure for the calculation of optimised model potential parameters for aluminium

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Abstract
The procedure for obtaining optimised Heine-Abarenkov model potentials from the free ion term values is investigated by using Hartree-Fock-Slater calculations to model the ion in its metallic environment. The usual model potential approximation based on linear extrapolation of the model potential parameters from the term values into the conduction band and the r5 weighting factor used to determine an average potential (V)rest are shown to lead to appreciable error. The relationship between the bandstructure Fermi energy and the Fermi energy deduced from cohesive energy measurement is examined and improved agreement obtained.
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