Electronic structure of YMg cubic compound by the self-consistent SAPW method

The energy bands and the character of conduction electrons have been studied for the equiatomic yttrium-magnesium compound YMg, following the self-consistent symmetrized augmented plane wave (SAPW) method. The convergence of energy eigenvalues has been checked towards the number of iterations and basis functions, as well as their sensitivity to changes in the Slater exchange parameter alpha . The Fermi energy is obtained as E F =0.380 rydberg relative to the bottom of conduction band. The calculated density of states N spin up spin down (E F ) is 2.99 el/eV per unit cell. A comparison with the experimental Pauli susceptibility indicates a large exchange enhancement. The character of conduction electrons is principally of d-type within the yttrium APW sphere, the incidence on the crystal field is briefly discussed.