Temperature dependent surface relaxations of Ag(111)

Details Temperature dependent surface relaxations of Ag(111) Temperature dependent surface relaxations of Ag(111)

1998-07-14

arxiv.org/abs/cond-mat/9807198v1

Physics

Condensed Matter

6 pages, 7 figures, submitted to Phys. Rev. B (May 1998). Other related publications can be found at http://www.rz-berlin.mp

Scientific paper

10.1103/PhysRevB.59.970

The temperature dependent surface relaxation of Ag(111) is calculated by density-functional theory. At a given temperature, the equilibrium geometry is determined by minimizing the Helmholtz free energy within the quasiharmonic approximation. To this end, phonon dispersions all over the Brillouin zone are determined from density-functional perturbation theory. We find that the top-layer relaxation of Ag(111) changes from an inward contraction (-0.8 %) to an outward expansion (+6.3%) as the temperature increases from T=0 K to 1150 K, in agreement with experimental findings. Also the calculated surface phonon dispersion curves at room temperature are in good agreement with helium scattering measurements. The mechanism driving this surface expansion is analyzed.

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