Calculation of the bandstructure of aluminium using the model potential method

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Abstract
The model potential theory of Heine and Abarenkov (1964) and Shaw (1968) has been applied to the calculation of the energy bandstructure and density-of-states for aluminium. The use of Shaw's optimised model potential parameters is found to produce energies which differ from those of the ab initio calculations by approximately 0.03 Ryd. The model potential procedure due to Bunyan (1977), however, leads to improved agreement with the ab initio calculations to within 0.01 Ryd, provided the potential is modelled to agree with that used in the ab initio calculation. The results indicate that basic bandstructure data for the simple metals can be obtained from the model potential theory to an accuracy comparable to that achieved in more complex first-principles calculations.