Reversed anisotropies and thermal contraction of FCC (110) surfaces

Details Reversed anisotropies and thermal contraction of FCC (110) surfaces Reversed anisotropies and thermal contraction of FCC (110) surfaces

2000-08-05

arxiv.org/abs/cond-mat/0008088v1

Physics

Condensed Matter

Materials Science

13 pages, in revtex format, plus 1 postscript figure

Scientific paper

10.1103/PhysRevB.64.125409

The observed anisotropies of surface vibrations for unreconstructed FCC metal (110) surfaces are often reversed from the "common sense" expectation. The source of these reversals is investigated by performing ab initio density functional theory calculations to obtain the surface force constant tensors for Ag(110), Cu(110) and Al(110). The most striking result is a large enhancement in the coupling between the first and third layers of the relaxed surface, which strongly reduces the amplitude of out-of-plane vibrations of atoms in the first layer. This also provides a simple explanation for the thermal contraction of interlayer distances. Both the anisotropies and the thermal contraction arise primarily as a result of the bond topology, with all three (110) surfaces showing similar behavior.

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