Local electronic structure and M45VV Auger spectra of Pd in Cu-rich Cu-Pd alloys

The electronic structure of Cu-rich CuPd alloys has been investigated with the linear muffin-tin orbital method using the supercell approach. The calculations have been performed for three different structure models constructed on the basis of extended x-ray absorption fine structure measurements. It is shown that the calculated local electronic structure is sensitive to local lattice relaxations in the neighborhood of the Pd impurity. Noticeable changes in the Cu valence states can be found beyond the first coordination sphere of the Pd atom. The local lattice expansion around the impurity leads to a reduction in intensity of the d states at the bottom of the band, removing the previous disagreement between theoretical results and the experimental Pd M45N45N45 Auger profile. [S0163-1829(98)03007-0].