Electronic Structure of Ag-Pd heterostructures

Mathieu Verstraete; Jacques Dumont; Frédéric Mirabella; Frédéric Wiame; Kristiaan Temst; Johan Swerts; Jacques Ghijsen; Robert Sporken; Xavier Gonze

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)

Namur Research Institute for Life Sciences

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	34-43
Number of pages	10
Journal	Computational Materials Science
Volume	30
Publication status	Published - 2004

Keywords

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

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title = "Electronic Structure of Ag-Pd heterostructures",

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.",

keywords = "DFT calculations; ab-initio simulations; Scanning Tunneling Microscopy; Multilayers; Superlattices; Metals; Epitaxy; Ag; Pd; electronic properties",

author = "Mathieu Verstraete and Jacques Dumont and Fr{\'e}d{\'e}ric Mirabella and Fr{\'e}d{\'e}ric Wiame and Kristiaan Temst and Johan Swerts and Jacques Ghijsen and Robert Sporken and Xavier Gonze",

year = "2004",

language = "English",

volume = "30",

pages = "34--43",

journal = "Computational Materials Science",

publisher = "Elsevier",

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TY - JOUR

T1 - Electronic Structure of Ag-Pd heterostructures

AU - Verstraete, Mathieu

AU - Dumont, Jacques

AU - Mirabella, Frédéric

AU - Wiame, Frédéric

AU - Temst, Kristiaan

AU - Swerts, Johan

AU - Ghijsen, Jacques

A2 - Sporken, Robert

A2 - Gonze, Xavier

PY - 2004

Y1 - 2004

N2 - 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.

AB - 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.

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

M3 - Article

VL - 30

SP - 34

EP - 43

JO - Computational Materials Science

JF - Computational Materials Science

ER -

Electronic Structure of Ag-Pd heterostructures

Abstract

Keywords

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