Structure of the (111) surface of bismuth: LEED analysis and first-principles calculations
- Institute for Storage Ring Facilities, University of Aarhus, 8000 Aarhus C (Denmark)
- Department of Physics and Materials Science Program, University of New Hampshire, Durham, New Hampshire 03824 (United States)
- Donostia International Physics Center (DIPC), 20018 San Sebastian, Basque Country (Spain)
- Institut fuer Festkoerperforschung, Forschungszentrum Juelich, D-52425 Juelich (Germany)
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.
- OSTI ID:
- 20719360
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Vol. 72, Issue 8; Other Information: DOI: 10.1103/PhysRevB.72.085410; (c) 2005 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA); ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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