TY  - JOUR
AU  - Mönig, H.
AU  - Sun, J.
AU  - Koroteev, S. B.
AU  - Bihlmayer, G.
AU  - Wells, J.
AU  - Chulkov, E. V.
AU  - Pohl, K.
AU  - Hofmann, Ph.
TI  - Structure of the (111) surface of bismuth: LEED analysis and first-principles calculations
JO  - Physical review / B
VL  - 72
IS  - 8
SN  - 1098-0121
CY  - College Park, Md.
PB  - APS
M1  - PreJuSER-46652
SP  - 085410
PY  - 2005
N1  - Record converted from VDB: 12.11.2012
AB  - 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.
KW  - J (WoSType)
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000231564600137
DO  - DOI:10.1103/PhysRevB.72.085410
UR  - https://juser.fz-juelich.de/record/46652
ER  -