Electronic Structure and Magnetic Properties of Scandium

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Abstract
The band structure of scandium was studied on the basis of two different models: (1) an ab initio calculation using the Relativistic APW method and (2) an interpolation scheme which used s, p and d type functions in the tight‐binding representation. The warped muffin‐tin APW potential was obtained from overlapping charge densities which were derived from the atomic configuration 3d4s2 and exchange interaction based on the Slater approximation. The Hamiltonian of the interpolation scheme was parameterized in terms of 16 parameters in a two‐center approximation. The total density of states, the factorized s and d density of states, etc., appear to be in good agreement with the experimental magnetic susceptibility. A discussion is given of the “s” band contribution to the Knight shift and the relation of the factorized density of states belonging to the representations A1′, E′ and E″ to the measured nuclear spin relaxation time and the anisotropy in the magnetic susceptibility.

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