Core-level shifts for two- and three-dimensional bimetallicPdxCu1−xandPd

Core‐level shifts in complex metallic systems from first principle

“…[30], this idea was further investigated in a combined theoretical and experimental study of Pd thin films, CuPd and AgPd surface alloys, on an inert Ru(0001) surface. To test the employed complete screening calculations, the surface and subsurface CLS for pure Ru(0001) was calculated to -0.45 respectively 0.09 eV, and found to be comparable with both experiment, -0.37 and 0.13 eV and transition state calculations, -0.38 and 0.12 eV, by Lizzit et al [61].…”

“…[24,30] take into account applicational aspects of the theoretical determination of core-level shifts for the case of thin film surface structures, attempting their structural characterization based on the comparison between calculated and experimental measurements.…”

First principle calculations of core-level binding energy and Auger kinetic energy shifts in metallic solids

“…More specifically considering core-level shifts, there are several experiments [6,80,50], while theoretical works include results for bulk [16][17][18], surface [23] and thin films [25,91]. A difference between older and newer experimental values was attributed to measurements performed on surface alloys rather than bulk in the older study [50].…”

“…Further motivation comes from the good results previously obtained from using the complete screening picture, e.g. for the disordered alloys discussed in section 3, and especially considering the structural characterization of PdMn/Pd(100) [24] and AgPd structures on Ru(0001) [25]. In this section we discuss some completed studies and work in progress [26,27,89,90], and demonstrate first principles calculations of layer-resolved CLSs in embedded thin films as a function of film thickness and atom intermixing at the interface.…”

“…The CLS can then be readily calculated from the differences in the so-called generalized thermodynamic chemical potentials [16], which in turn are determined from total energies of the systems -where core electrons on the ionized atoms are promoted to the valence band, while the remaining electrons relax as they screen the core hole. First principles calculations within the complete screening picture have been successfully used in many different studies, ranging from the bulk core-level shift in disordered alloys [16][17][18], the disorder broadening of the spectral core-line in random phase alloys [19,20], surface core-level shifts [21][22][23], structural characterizations in different materials [24][25][26][27], and Auger kinetic energy shifts [28]. It was found that the transition state method, which also accounts for both initial and final state effects within a single framework without the necessity to separate them, though using one-electron eigenstates rather than total energies, gives similar results in several disordered alloys [18,29].…”