Surface core-level shifts of some 4d-metal single-crystal surfaces : Experiments and ab initio calculations

Andersen, J. N. (author): Lund University,Lunds universitet,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH

Lundgren, E. (author): Lund University,Lunds universitet,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH

Methfessel, M. (author): Leibniz Institute for Innovative Mikroelektronik (IHP)

Nyholm, R. (author): Lund University,Lunds universitet,Synkrotronljusfysik,Fysiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Synchrotron Radiation Research,Department of Physics,Departments at LTH,Faculty of Engineering, LTH

(creator_code:org_t)

1994
1994
English 9 s.
In: Physical Review B (Condensed Matter). - 0163-1829. ; 50:23, s. 17525-17533

Related links:: http://dx.doi.org/10...; show more...; https://lup.lub.lu.s...; https://doi.org/10.1...; show less...

Abstract Subject headings

High resolution measurements are reported of the surface core-level shift of the 3d level for the Rh(111), Rh(110), Pd(111), Pd(110), and Ag(111) single-crystal surfaces. These measurements and earlier ones for the Mo(110), Rh(100), and Pd(100) surfaces are analyzed by ab initio calculations of the surface core-level shift. The calculations are found to reproduce well the trends of the experimental shifts with the 4d metal and with the crystal plane. The comparison between these experimental and theoretical results demonstrates the importance of proper inclusion of final-state effects for accurate calculations of surface core-level shifts. A core hole in a surface atom is found to be better screened than one in a bulk atom for the 4d metals to the left of Pd in the Periodic Table. The use of the Z+1 approximation to describe the core hole is investigated both by explicit use of this approximation and by performing calculations for 1s and 3d core holes, respectively. The Z+1 approximation is found to be well obeyed in the case of Ag whereas for the rest of the 4d transition metals it is less precise, introducing errors of typically 0.1 eV.

By the author/editor: Andersen, J. N.; Hennig, D.; Lundgren, E.; Methfessel, M.; Nyholm, R.; Scheffler, M.

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