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Probing the conduction band edge of transition metal oxides by X-ray absorption spectroscopy

Sandell, A.; Sanyal, B.; Walle, L. E.; Uvdal, Per LU and Borg, A. (2011) In Journal of Electron Spectroscopy and Related Phenomena 183(1-3). p.107-113
Abstract
We present a comprehensive picture of how X-ray absorption spectroscopy (XAS) at the O 1s edge, supported by ob initio calculations, can be used to address the electronic properties of the conduction band edges of transition metal oxides. The compounds studied in order to illustrate the method are two of the most versatile transition metal oxides, ZrO2 and TiO2. Special attention is paid to the subtler aspects of the approach, discussing in more detail the kind of information provided and also possible shortcomings and complications. It is shown that the interpretation of the relationship between the Fermi level-referenced O 1s PES peak and the O 1s is XAS spectrum can change depending on the electronic properties of the material under... (More)
We present a comprehensive picture of how X-ray absorption spectroscopy (XAS) at the O 1s edge, supported by ob initio calculations, can be used to address the electronic properties of the conduction band edges of transition metal oxides. The compounds studied in order to illustrate the method are two of the most versatile transition metal oxides, ZrO2 and TiO2. Special attention is paid to the subtler aspects of the approach, discussing in more detail the kind of information provided and also possible shortcomings and complications. It is shown that the interpretation of the relationship between the Fermi level-referenced O 1s PES peak and the O 1s is XAS spectrum can change depending on the electronic properties of the material under study. In order to fully understand the PES-XAS relationship, supporting information from calculations is essential. (C) 2010 Elsevier B.V. All rights reserved. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
X-ray absorption spectroscopy, Transition metal oxides, Photoelectron, spectroscopy, Electronic structure, Ab initio calculations
in
Journal of Electron Spectroscopy and Related Phenomena
volume
183
issue
1-3
pages
107 - 113
publisher
Elsevier
external identifiers
  • wos:000288831300015
  • scopus:79951960399
ISSN
0368-2048
DOI
10.1016/j.elspec.2010.05.004
language
English
LU publication?
yes
id
23309415-137f-4266-891c-2840bd12bec7 (old id 1925840)
date added to LUP
2011-05-11 08:19:02
date last changed
2017-08-20 04:02:55
@article{23309415-137f-4266-891c-2840bd12bec7,
  abstract     = {We present a comprehensive picture of how X-ray absorption spectroscopy (XAS) at the O 1s edge, supported by ob initio calculations, can be used to address the electronic properties of the conduction band edges of transition metal oxides. The compounds studied in order to illustrate the method are two of the most versatile transition metal oxides, ZrO2 and TiO2. Special attention is paid to the subtler aspects of the approach, discussing in more detail the kind of information provided and also possible shortcomings and complications. It is shown that the interpretation of the relationship between the Fermi level-referenced O 1s PES peak and the O 1s is XAS spectrum can change depending on the electronic properties of the material under study. In order to fully understand the PES-XAS relationship, supporting information from calculations is essential. (C) 2010 Elsevier B.V. All rights reserved.},
  author       = {Sandell, A. and Sanyal, B. and Walle, L. E. and Uvdal, Per and Borg, A.},
  issn         = {0368-2048},
  keyword      = {X-ray absorption spectroscopy,Transition metal oxides,Photoelectron,spectroscopy,Electronic structure,Ab initio calculations},
  language     = {eng},
  number       = {1-3},
  pages        = {107--113},
  publisher    = {Elsevier},
  series       = {Journal of Electron Spectroscopy and Related Phenomena},
  title        = {Probing the conduction band edge of transition metal oxides by X-ray absorption spectroscopy},
  url          = {http://dx.doi.org/10.1016/j.elspec.2010.05.004},
  volume       = {183},
  year         = {2011},
}