The valence charge density in aluminium

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Abstract
For previous work see ibid., vol.7, p.1467-75 (1977). The atomic structure factor for metallic aluminium is calculated from bandstructure eigenfunctions obtained using an improved Heine-Abarenkov type model potential. The effect of the nonlocal and energy-dependent nature of the model potential is investigated and found to be important. Corrections due to the depletion hole have been evaluated and are found to be comparable to the original model valence scattering factors. The electron density within the solid is calculated and compared with first-order pseudoatom predictions. The 'bandstructure' density is more free-electron-like and implies weaker screening of the bare-ion potential than that predicted by the pseudoatom method.