Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations
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.
Department
Physics
Publication Date
12-6-2006
Journal Title
Physical Review B
Publisher
AMERICAN PHYSICAL SOC
Digital Object Identifier (DOI)
10.1103/PhysRevB.74.245406
Document Type
Article
Recommended Citation
Sun, J.; Mikkelson, A.; Jensen, M. Fuglsang; Koroteev, Y. M.; Bihlmayer, G.; Chulkov, E. V.; Adams, D. L.; Hofmann, P. H.; and Pohl, Karsten, "Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations " (2006). Physical Review B. 114.
https://scholars.unh.edu/physics_facpub/114
Rights
© 2006 The American Physical Society