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Experimental and theoretical surface core-level shifts of aluminum (100) and (111)

Borg, Mikael LU ; Birgersson, Martin LU ; Smedh, Maria; Mikkelsen, Anders LU ; Adams, David L.; Nyholm, Ralf LU ; Almbladh, Carl-Olof LU and Andersen, Jesper N LU (2004) In Physical Review B 69.
Abstract
The surface core-level shifts of Al(111) and Al(100) have been measured using high-resolution core-level photoemission spectroscopy and calculated using density functional theory (DFT). For Al(100), the 2p core-level shift of the first (second) layer was determined to be –75 meV (+20 meV) from experiment and –71 meV (+20 meV) from the DFT calculations. For Al(111), the corresponding values are –27 meV (0 meV) from experiment and –14 meV (–) from the DFT calculations. Core-level splittings caused by the low-symmetry crystal fields at the (111) and (100) surfaces have also been studied. These splittings turn out to be much smaller than previously reported provided proper care is taken of the influence of the core hole screening and of... (More)
The surface core-level shifts of Al(111) and Al(100) have been measured using high-resolution core-level photoemission spectroscopy and calculated using density functional theory (DFT). For Al(100), the 2p core-level shift of the first (second) layer was determined to be –75 meV (+20 meV) from experiment and –71 meV (+20 meV) from the DFT calculations. For Al(111), the corresponding values are –27 meV (0 meV) from experiment and –14 meV (–) from the DFT calculations. Core-level splittings caused by the low-symmetry crystal fields at the (111) and (100) surfaces have also been studied. These splittings turn out to be much smaller than previously reported provided proper care is taken of the influence of the core hole screening and of core–valence exchange beyond the DFT level. Finally, the experimental Al 2p line shape was found to contain structure caused by a sharp no-phonon line and a broad and weak phonon replica. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B
volume
69
publisher
American Physical Society
external identifiers
  • WOS:000222531400103
  • Scopus:42749104802
ISSN
1550-235X
DOI
10.1103/PhysRevB.69.235418
language
English
LU publication?
yes
id
408dac23-27a5-4506-a01c-441e73b86a35 (old id 633804)
date added to LUP
2007-11-28 16:03:11
date last changed
2016-12-04 04:44:06
@misc{408dac23-27a5-4506-a01c-441e73b86a35,
  abstract     = {The surface core-level shifts of Al(111) and Al(100) have been measured using high-resolution core-level photoemission spectroscopy and calculated using density functional theory (DFT). For Al(100), the 2p core-level shift of the first (second) layer was determined to be –75 meV (+20 meV) from experiment and –71 meV (+20 meV) from the DFT calculations. For Al(111), the corresponding values are –27 meV (0 meV) from experiment and –14 meV (–) from the DFT calculations. Core-level splittings caused by the low-symmetry crystal fields at the (111) and (100) surfaces have also been studied. These splittings turn out to be much smaller than previously reported provided proper care is taken of the influence of the core hole screening and of core–valence exchange beyond the DFT level. Finally, the experimental Al 2p line shape was found to contain structure caused by a sharp no-phonon line and a broad and weak phonon replica.},
  author       = {Borg, Mikael and Birgersson, Martin and Smedh, Maria and Mikkelsen, Anders and Adams, David L. and Nyholm, Ralf and Almbladh, Carl-Olof and Andersen, Jesper N},
  issn         = {1550-235X},
  language     = {eng},
  publisher    = {ARRAY(0xac8fde0)},
  series       = {Physical Review B},
  title        = {Experimental and theoretical surface core-level shifts of aluminum (100) and (111)},
  url          = {http://dx.doi.org/10.1103/PhysRevB.69.235418},
  volume       = {69},
  year         = {2004},
}