This article is cited in 2 papers

CONDENSED MATTER

Structural relaxation and vibrational properties of a surface with point defects

G. G. Rusina^a, S. D. Borisova^a, E. V. Chulkov<sup>b

a</sup> Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, Tomsk, 634021 Russia
^b Departamento de Polímeros y Materiales Avanzados: Física, Química y Tecnología, Facultad de Ciencias Químicas, Universidad del País Vasco UPV/EHU, 20080 San Sebastián/Donostia, Basque Country, Spain

Abstract: The local structural changes and vibrational characteristics of the (001) surface of an fcc metal in the presence of vacancy/adatom point defects have been studied theoretically. The effect of the size of the vacancy defect and the position of the adatom in it on the character of structural relaxation and on the phonon states of the surface has been demonstrated. The most dynamically stable configuration in the complex of vacancy/adatom point defects has been determined. Data on the equilibrium atomic configuration, local density of phonon states, and polarization of localized vibrational modes have been analyzed. All calculations have been performed with interatomic potentials constructed with the embedded atom method.

Received: 15.06.2021
Revised: 19.06.2021
Accepted: 21.06.2021

DOI: 10.31857/S1234567821140068

 English version: Journal of Experimental and Theoretical Physics Letters, 2021, 114:2, 85–91

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