Calculation of phonons on the Cu(100) surface by the embedded-atom method

Calculations, based on the embedded-atom method of phonon energies and polarizations on the clean Cu(100) surface, are presented. The atomic relaxations and the dynamical matrix are obtained, without fitting to surface properties, in one consistent calculation which is no more computationally demand...

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Bibliographic Details
Published in:Physical review letters 1988-10, Vol.61 (17), p.1977-1980
Main Authors: NELSON, J. S, SOWA, E. C, DAW, M. S
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Lattice dynamics
Materials science
Metals, semimetals and alloys
Phonon states and bands, normal modes, and phonon dispersion
Phonons and vibrations in crystal lattices
Physics
Specific materials
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Summary:Calculations, based on the embedded-atom method of phonon energies and polarizations on the clean Cu(100) surface, are presented. The atomic relaxations and the dynamical matrix are obtained, without fitting to surface properties, in one consistent calculation which is no more computationally demanding then pair potentials. Excellent agreement with experiment is obtained. The force constants are qualitatively different from those obtained by fitting to two-body central-potential models, reflecting the many-body nature of the method and suggesting that fits based on central-potential models may be misleading. 16 ref.--AA
ISSN:0031-9007
1079-7114
DOI:10.1103/physrevlett.61.1977