ENHANCED SCREENING OF CORE HOLES AT TRANSITION-METAL SURFACES

M. Methfessel, D. Hennig and M. Scheffler
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M. Methfessel: Institut für Halbleiterphysik, P.O. Box 409, D-15204 Frankfurt/Oder, Germany
D. Hennig: Humboldt-Universität, Unter den Linden 6, D-10 099 Berlin, Germany
M. Scheffler: Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4–6, D-14 195 Berlin (Dahlem), Germany

Surface Review and Letters (SRL), 1995, vol. 02, issue 02, 197-201

Abstract: Ab initiocalculations based on density-functional theory were used to obtain surface core-level shifts for the4dtransition metals and silver in the initial-state model and in the full-impurity formulation, giving an unambiguous separation into initial state and screening terms. This shows that the screening of the core hole is substantially better at the surface than in the bulk for a transition metal. For Ag, an opposite and even larger effect is found, showing the central role ofd-electron screening in the surface core-level shift of the transition metals.

Date: 1995
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DOI: 10.1142/S0218625X95000224

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