Narasimhan, Shobhana (2002) Ab initio lattice dynamics of Ag(110) Surface Science, 496 (3). pp. 331-344. ISSN 0039-6028
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Official URL: http://doi.org/10.1016/S0039-6028(01)01619-3
Related URL: http://dx.doi.org/10.1016/S0039-6028(01)01619-3
Abstract
The lattice dynamics of Ag(110) is investigated by performing ab initio calculations to obtain the bulk and surface interatomic force constants. The results from the ab initio results are used to parametrize a model potential, so as to obtain phonon frequencies and eigenvectors throughout the bulk and surface Brillouin zones. The surface force constants are modified significantly from the bulk values, with alternate interlayer force constants being stiffened and softened. The coupling between next-nearest-neighbor surface atoms is unstable, hinting at a (weak) tendency towards missing-row reconstruction. The calculated surface phonon spectra are in good agreement with experiment.
Item Type: | Article |
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Source: | Copyright of this article belongs to Elsevier Science. |
ID Code: | 123260 |
Deposited On: | 09 Sep 2021 10:03 |
Last Modified: | 09 Sep 2021 10:03 |
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