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Structural determination of a low-symmetry surface by low-energy electron diffraction and ab initio calculations: Bi(110)

Sun, J; Mikkelsen, Anders LU ; Jensen, M.F.; Koroteev, Y.M.; Bihlmayer, G.; Chulkov, E.V.; Adams, D.L.; Hofmann, Ph. and Pohl, K (2006) In Physical Review B. Condensed Matter and Materials Physics 74.
Abstract
he surface structure of Bi(110) has been investigated by low-energy electron diffraction (LEED) intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a bulk truncated (1×1) surface without indication of any structural reconstruction despite the presence of dangling bonds on the surface layer. Good agreement is obtained between the calculated and measured diffraction intensities for this complex, low-symmetry surface containing only one mirror-plane symmetry element. No significant interlayer spacing relaxations are found. The Debye temperature for the surface layer is found to be lower than in the bulk, which is indicative of larger vibrational atomic... (More)
he surface structure of Bi(110) has been investigated by low-energy electron diffraction (LEED) intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a bulk truncated (1×1) surface without indication of any structural reconstruction despite the presence of dangling bonds on the surface layer. Good agreement is obtained between the calculated and measured diffraction intensities for this complex, low-symmetry surface containing only one mirror-plane symmetry element. No significant interlayer spacing relaxations are found. The Debye temperature for the surface layer is found to be lower than in the bulk, which is indicative of larger vibrational atomic amplitudes at the surface. Meanwhile, the second layer shows a Debye temperature close to the bulk value. The experimental results for the relaxations agree well with those of our first-principles calculation. (Less)
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author
organization
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type
Contribution to journal
publication status
published
subject
in
Physical Review B. Condensed Matter and Materials Physics
volume
74
publisher
American Physical Society
external identifiers
  • Scopus:33845286547
DOI
10.1103/PhysRevB.74.245406
language
English
LU publication?
yes
id
be4b80cd-1096-4ea7-b6b2-b69cda3f0046 (old id 954468)
date added to LUP
2008-01-25 09:44:50
date last changed
2016-12-04 04:42:09
@misc{be4b80cd-1096-4ea7-b6b2-b69cda3f0046,
  abstract     = {he surface structure of Bi(110) has been investigated by low-energy electron diffraction (LEED) intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a bulk truncated (1×1) surface without indication of any structural reconstruction despite the presence of dangling bonds on the surface layer. Good agreement is obtained between the calculated and measured diffraction intensities for this complex, low-symmetry surface containing only one mirror-plane symmetry element. No significant interlayer spacing relaxations are found. The Debye temperature for the surface layer is found to be lower than in the bulk, which is indicative of larger vibrational atomic amplitudes at the surface. Meanwhile, the second layer shows a Debye temperature close to the bulk value. The experimental results for the relaxations agree well with those of our first-principles calculation.},
  author       = {Sun, J and Mikkelsen, Anders and Jensen, M.F. and Koroteev, Y.M. and Bihlmayer, G. and Chulkov, E.V. and Adams, D.L. and Hofmann, Ph. and Pohl, K},
  language     = {eng},
  publisher    = {ARRAY(0x65d3e70)},
  series       = {Physical Review B. Condensed Matter and Materials Physics},
  title        = {Structural determination of a low-symmetry surface by low-energy electron diffraction and ab initio calculations: Bi(110)},
  url          = {http://dx.doi.org/10.1103/PhysRevB.74.245406},
  volume       = {74},
  year         = {2006},
}