Y. Kucherenko et al., LOCAL ELECTRONIC-STRUCTURE AND M45VV AUGER-SPECTRA OF PD IN CU-RICH CU-PD ALLOYS, Physical review. B, Condensed matter, 57(7), 1998, pp. 3844-3849
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 m
odels constructed on the basis of extended x-ray absorption fine struc
ture measurements. It is shown that the calculated local electronic st
ructure 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 intensit
y of the d states at the bottom of the band, removing the previous dis
agreement between theoretical results and the experimental Pd M45N45N4
5 Auger profile. [S0163-1829(98)03007-0].