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Yb-induced (2x3) and (2x4) reconstructions on Si(100) studied by first-principles calculations and high-resolution core-level photoelectron spectroscopy

Kuzmin, M.; Punkkinen, M. P. J.; Laukkanen, P.; Perala, R. E.; Ahola-Tuomi, M.; Thiagarajan, Balasubramanian LU and Vayrynen, I. J. (2008) In Physical Review B (Condensed Matter and Materials Physics) 78(4).
Abstract
We report here a combined theoretical and experimental study of Yb/Si(100)-(2x3) and -(2x4) reconstructions by means of first-principles calculations and high-resolution core-level photoelectron spectroscopy. Energetically stable atomic structures are presented for these reconstructions. Yb atoms are found to occupy the cave sites in the structures, and the Si substrate is strongly rearranged due to Yb adsorption. It is shown that scanning tunneling microscopy images and surface core-level shifts (SCLSs) calculated for these atomic configurations agree with experimental data, giving further support to the models. In addition, by comparing our theoretical and experimental Si 2p results, we discuss and interpret the atomic origins of SCLSs... (More)
We report here a combined theoretical and experimental study of Yb/Si(100)-(2x3) and -(2x4) reconstructions by means of first-principles calculations and high-resolution core-level photoelectron spectroscopy. Energetically stable atomic structures are presented for these reconstructions. Yb atoms are found to occupy the cave sites in the structures, and the Si substrate is strongly rearranged due to Yb adsorption. It is shown that scanning tunneling microscopy images and surface core-level shifts (SCLSs) calculated for these atomic configurations agree with experimental data, giving further support to the models. In addition, by comparing our theoretical and experimental Si 2p results, we discuss and interpret the atomic origins of SCLSs measured for the YbSi(100)-(2x3)/(2x4). Finally, the results presented are helpful in the analysis of (2x3) and (2x4) structures induced by other rare earth metals on Si(100). (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
78
issue
4
publisher
American Physical Society
external identifiers
  • wos:000258190400075
  • scopus:48449105304
ISSN
1098-0121
DOI
10.1103/PhysRevB.78.045318
language
English
LU publication?
yes
id
03e514f0-6b3b-4bc8-9e7c-db41fa61f5aa (old id 1253276)
date added to LUP
2008-10-30 13:26:47
date last changed
2017-01-01 05:43:55
@article{03e514f0-6b3b-4bc8-9e7c-db41fa61f5aa,
  abstract     = {We report here a combined theoretical and experimental study of Yb/Si(100)-(2x3) and -(2x4) reconstructions by means of first-principles calculations and high-resolution core-level photoelectron spectroscopy. Energetically stable atomic structures are presented for these reconstructions. Yb atoms are found to occupy the cave sites in the structures, and the Si substrate is strongly rearranged due to Yb adsorption. It is shown that scanning tunneling microscopy images and surface core-level shifts (SCLSs) calculated for these atomic configurations agree with experimental data, giving further support to the models. In addition, by comparing our theoretical and experimental Si 2p results, we discuss and interpret the atomic origins of SCLSs measured for the YbSi(100)-(2x3)/(2x4). Finally, the results presented are helpful in the analysis of (2x3) and (2x4) structures induced by other rare earth metals on Si(100).},
  author       = {Kuzmin, M. and Punkkinen, M. P. J. and Laukkanen, P. and Perala, R. E. and Ahola-Tuomi, M. and Thiagarajan, Balasubramanian and Vayrynen, I. J.},
  issn         = {1098-0121},
  language     = {eng},
  number       = {4},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Yb-induced (2x3) and (2x4) reconstructions on Si(100) studied by first-principles calculations and high-resolution core-level photoelectron spectroscopy},
  url          = {http://dx.doi.org/10.1103/PhysRevB.78.045318},
  volume       = {78},
  year         = {2008},
}