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Title: 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.

Authors:
;  [1]; ; ;  [2];  [3];  [4];  [5];  [3];  [6];  [7]
  1. Department of Physics and Materials Science Program, University of New Hampshire, Durham, New Hampshire 03824 (United States)
  2. Institute for Storage Ring Facilities and Interdisciplinary Nanoscience Center (iNano), University of Aarhus, 8000 Aarhus C (Denmark)
  3. Donostia International Physics Center (DIPC), 20018 San Sebastian, Basque Country (Spain)
  4. (Russian Federation)
  5. Institut fuer Festkoerperforschung, Forschungszentrum Juelich, D-52425 Juelich (Germany)
  6. (Spain)
  7. Institute for Physics and Astronomy, University of Aarhus, 8000 Aarhus C (Denmark)
Publication Date:
OSTI Identifier:
20853982
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 74; Journal Issue: 24; Other Information: DOI: 10.1103/PhysRevB.74.245406; (c) 2006 The American Physical Society; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; AMPLITUDES; BISMUTH; DEBYE TEMPERATURE; ELECTRON DIFFRACTION; LAYERS; RELAXATION; SURFACES; SYMMETRY

Citation Formats

Sun, J., Pohl, K., Mikkelsen, A., Fuglsang Jensen, M., Hofmann, Ph., Koroteev, Y. M., Institute of Strength Physics and Materials Science, Russian Academy of Sciences, 634021, Tomsk, Bihlmayer, G., Chulkov, E. V., Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Ciencias Quimicas, UPV/EHU, Apartado 1072, 20080 San Sebastian, Basque Country, and Adams, D. L. Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations. United States: N. p., 2006. Web. doi:10.1103/PHYSREVB.74.245406.
Sun, J., Pohl, K., Mikkelsen, A., Fuglsang Jensen, M., Hofmann, Ph., Koroteev, Y. M., Institute of Strength Physics and Materials Science, Russian Academy of Sciences, 634021, Tomsk, Bihlmayer, G., Chulkov, E. V., Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Ciencias Quimicas, UPV/EHU, Apartado 1072, 20080 San Sebastian, Basque Country, & Adams, D. L. Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations. United States. doi:10.1103/PHYSREVB.74.245406.
Sun, J., Pohl, K., Mikkelsen, A., Fuglsang Jensen, M., Hofmann, Ph., Koroteev, Y. M., Institute of Strength Physics and Materials Science, Russian Academy of Sciences, 634021, Tomsk, Bihlmayer, G., Chulkov, E. V., Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Ciencias Quimicas, UPV/EHU, Apartado 1072, 20080 San Sebastian, Basque Country, and Adams, D. L. Fri . "Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations". United States. doi:10.1103/PHYSREVB.74.245406.
@article{osti_20853982,
title = {Structural determination of the Bi(110) semimetal surface by LEED analysis and ab initio calculations},
author = {Sun, J. and Pohl, K. and Mikkelsen, A. and Fuglsang Jensen, M. and Hofmann, Ph. and Koroteev, Y. M. and Institute of Strength Physics and Materials Science, Russian Academy of Sciences, 634021, Tomsk and Bihlmayer, G. and Chulkov, E. V. and Departamento de Fisica de Materiales and Centro Mixto CSIC-UPV/EHU, Facultad de Ciencias Quimicas, UPV/EHU, Apartado 1072, 20080 San Sebastian, Basque Country and Adams, D. L.},
abstractNote = {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.},
doi = {10.1103/PHYSREVB.74.245406},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 24,
volume = 74,
place = {United States},
year = {Fri Dec 15 00:00:00 EST 2006},
month = {Fri Dec 15 00:00:00 EST 2006}
}
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