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Pis'ma v Zhurnal Èksperimental'noi i Teoreticheskoi Fiziki, 2021, Volume 114, Issue 2, Pages 82–88
DOI: https://doi.org/10.31857/S1234567821140068 (Mi jetpl6471) 		 
This article is cited in 1 scientific paper (total in 1 paper)

CONDENSED MATTER

Structural relaxation and vibrational properties of a surface with point defects

G. G. Rusinaa, S. D. Borisovaa, E. V. Chulkovb

a 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
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DOI: https://doi.org/10.31857/S1234567821140068
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.
Funding agency Grant number
Ministry of Science and Higher Education of the Russian Federation FWRW-2019-0032
This work was supported by the Ministry of Science and Higher Education of the Russian Federation (research assignment no. FWRW-2019-0032 for the Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences).
Received: 15.06.2021
Revised: 19.06.2021
Accepted: 21.06.2021
English version:
Journal of Experimental and Theoretical Physics Letters, 2021, Volume 114, Issue 2, Pages 85–91
DOI: https://doi.org/10.1134/S0021364021140083
Bibliographic databases:
Document Type: Article
Language: Russian
Citation: G. G. Rusina, S. D. Borisova, E. V. Chulkov, “Structural relaxation and vibrational properties of a surface with point defects”, Pis'ma v Zh. Èksper. Teoret. Fiz., 114:2 (2021), 82–88; JETP Letters, 114:2 (2021), 85–91
Citation in format AMSBIB
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\issue 2
\pages 82--88
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