Experimental and theoretical surface core-level shifts of aluminum (100) and (111)
(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)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/633804
- author
- 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
- organization
- publishing date
- 2004
- type
- Contribution to journal
- publication status
- published
- subject
- in
- Physical Review B
- volume
- 69
- article number
- 235418
- 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
- 2016-04-04 11:21:19
- date last changed
- 2022-02-06 07:09:55
@article{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 = {{American Physical Society}}, 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}}, doi = {{10.1103/PhysRevB.69.235418}}, volume = {{69}}, year = {{2004}}, }