Electronic Structure of Ag-Pd heterostructures

Mathieu Verstraete, Jacques Dumont, Frédéric Mirabella, Frédéric Wiame, Kristiaan Temst, Johan Swerts, Jacques Ghijsen, Robert Sporken (Editor), Xavier Gonze (Editor)

Research output: Contribution to journalArticle

Abstract

The electronic structure of silver'palladium heterostructures is investigated, both experimentally and through ab-initio simulations. Synchrotron-induced photoelectron spectroscopy characterisations of the work function and the valence band structure are compared to and explained by simulations of slab and bulk heterostructures. Work functions and equilibrium geometries are shown to be in agreement with XPS, XRD, and STM measurements, and confirm in particular the pseudomorphic growth of Ag on Pd. Further insight into the differing behavior of the two terminating metal surfaces is extracted from the simulations.
Original languageEnglish
Pages (from-to)34-43
Number of pages10
JournalComputational Materials Science
Volume30
Publication statusPublished - 2004

Keywords

  • DFT calculations; ab-initio simulations; Scanning Tunneling Microscopy; Multilayers; Superlattices; Metals; Epitaxy; Ag; Pd; electronic properties

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