Self-consistent Green’s-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening

Self-consistent Green's-function technique for bulk and surface impurity calculations: Surface core-level shifts by complete screening.

Surface core-level shifts for simple metals.

Ab initio surface core-level shifts and surface segregation energies.

Origin of metallic surface core-level shifts.

Surface Core - Level Shifts at an oxygen - rich Ru Surface :

We present density-functional theory calculations of Ru 3d and O 1s surface core-level shifts (SCLSs) at an oxygen-rich Ru(0001) surface, namely for the O(1× 1)/Ru(0001) chemisorption phase and for two surface terminations of fully oxidized RuO2(110). Including final-state effects, the computed SCLSs can be employed for the analysis of experimental X-ray photoelectron spectroscopy (XPS) data en...