Structure of the (111) surface of bismuth: LEED analysis and first-principles calculations

The surface structure of Bi(111) was investigated by low-energy electron diffraction (LEED) intensity analysis for temperatures between 140 and 313 K and by first-principles calculations. The diffraction pattern reveals a (1x1) surface structure and LEED intensity versus energy simulations confirm t...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2005-08, Vol.72 (8), Article 085410
Main Authors: Mönig, H., Sun, J., Koroteev, Yu. M., Bihlmayer, G., Wells, J., Chulkov, E. V., Pohl, K., Hofmann, Ph
Format: Article
Language:English
Subjects:
AMPLITUDES
BISMUTH
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTALS
DEBYE TEMPERATURE
ELECTRON DIFFRACTION
LAYERS
RELAXATION
SIMULATION
SURFACES
TEMPERATURE DEPENDENCE
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Summary:The surface structure of Bi(111) was investigated by low-energy electron diffraction (LEED) intensity analysis for temperatures between 140 and 313 K and by first-principles calculations. The diffraction pattern reveals a (1x1) surface structure and LEED intensity versus energy simulations confirm that the crystal is terminated with a Bi bilayer. Excellent agreement is obtained between the calculated and measured diffraction intensities in the whole temperature range. The first interlayer spacing shows no significant relaxation at any temperature while the second interlayer spacing expands slightly. The Debye temperatures deduced from the optimized atomic vibrational amplitudes for the two topmost layers are found to be significantly lower than in the bulk. The experimental results for the relaxations agree well with those of our first-principles calculation.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.72.085410