Electronic structure and magnetic properties of scandium

The Van Vleck orbital and Pauli spin paramagnetic contributions to the magnetic susceptibility of single-crystal and polycrystalline scandium are calculated using the augmented-plane-wave method in conjunction with a linear-combination-of-atomic-orbitals interpolation scheme, which uses s-, p-, and d--type functions in the tight-binding representation. The warped-muffin-tin potential was obtained from overlapping charge densities, which were derived from the atomic configuration 3d²4s; the exchange interaction was included in full Slater ρ1/3 approximation. The Fermi energy is found to lie in a sharp peak in the density-of-states curve. The anisotropy in the magnetic susceptibility and the low-temperature variation of the susceptibility of scandium, particularly the hump around 25^∘{}K observed by Spedding and Croat, are successfully explained. The large enhancement of the low-temperature specific heat due to spin fluctuations calculated from the molecular-field parameter in random-phase approximation is shown to account for the absence of superconductivity in scandium.