Electronic structure and spin magnetic moments in the DyCo5−xAlx system

Abstract

The influence of Co→Al substitution on the electronic structure of selected compounds of the DyCo5−xAlx system (x=0, 0.33, 0.5, 1.0) is reported and discussed. Calculations were performed using the tight-binding version of the linear muffin-tin orbital method. It was found that the Co→Al substitution results in reduction of Co magnetic moments what is in agreement with experimental data. Reduction of Co magnetic moments is discussed in terms of populations of particular orbitals and partial densities of states obtained in nonmagnetic calculations. It was also found that the charge transfer from Al to Co is to small to give a satisfactory explanation for the observed reduction of Co magnetic moments. However, it was found that this reduction results from the broadening of empty Co 3d-states towards higher energies as a consequence of covalent Co-3d–Al-p interaction.