Journal Article

PreJuSER-54214

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations

Sun, J. ; Mikkelsen, A. ; Fuglsang Jensen, M. ; Koroteev, Y. M. ; Bihlmayer, G.FZJ* ; Chulkov, E. V. ; Adams, D. L. ; Hofmann, P. ; Pohl, K.

2006
APS College Park, Md.

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Please use a persistent id in citations: http://hdl.handle.net/2128/1461  doi:10.1103/PhysRevB.74.245406

Abstract: The surface structure of Bi(110) has been investigated by low-energy electron diffraction intensity analysis and by first-principles calculations. Diffraction patterns at a sample temperature of 110 K and normal incidence reveal a bulk truncated (1x1) 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 surface containing only one mirror-plane symmetry element and a buckled bilayer structure. 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 atomic vibrational 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.

Keyword(s): J

Note: Record converted from VDB: 12.11.2012

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Contributing Institute(s):

1. Theorie I (IFF-TH-I)
2. Center of Nanoelectronic Systems for Information Technology (CNI)

Research Program(s):

1. Grundlagen für zukünftige Informationstechnologien (P42)

Appears in the scientific report 2006
Notes: This version is available at the following Publisher URL: http://prb.aps.org

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