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Mesoscopic theory of defect ordering–disordering transitions in thin oxide films

Morozovska, Anna N. and Eliseev, Eugene A. and Karpinsky, Dmitry V. and Silibin, Maxim V. and Vasudevan, Rama and Kalinin, Sergei V. and Genenko, Yuri A. (2020):
Mesoscopic theory of defect ordering–disordering transitions in thin oxide films.
In: Scientific Reports, 10, p. 22377. ISSN 2045-2322,
DOI: 10.1038/s41598-020-79482-w,
[Article]

Abstract

Ordering of mobile defects in functional materials can give rise to fundamentally new phases possessing ferroic and multiferroic functionalities. Here we develop the Landau theory for strain induced ordering of defects (e.g. oxygen vacancies) in thin oxide films, considering both the ordering and wavelength of possible instabilities. Using derived analytical expressions for the energies of various defect-ordered states, we calculated and analyzed phase diagrams dependence on the film-substrate mismatch strain, concentration of defects, and Vegard coefficients. Obtained results open possibilities to create and control superstructures of ordered defects in thin oxide films by selecting the appropriate substrate and defect concentration.

Item Type: Article
Erschienen: 2020
Creators: Morozovska, Anna N. and Eliseev, Eugene A. and Karpinsky, Dmitry V. and Silibin, Maxim V. and Vasudevan, Rama and Kalinin, Sergei V. and Genenko, Yuri A.
Title: Mesoscopic theory of defect ordering–disordering transitions in thin oxide films
Language: English
Abstract:

Ordering of mobile defects in functional materials can give rise to fundamentally new phases possessing ferroic and multiferroic functionalities. Here we develop the Landau theory for strain induced ordering of defects (e.g. oxygen vacancies) in thin oxide films, considering both the ordering and wavelength of possible instabilities. Using derived analytical expressions for the energies of various defect-ordered states, we calculated and analyzed phase diagrams dependence on the film-substrate mismatch strain, concentration of defects, and Vegard coefficients. Obtained results open possibilities to create and control superstructures of ordered defects in thin oxide films by selecting the appropriate substrate and defect concentration.

Journal or Publication Title: Scientific Reports
Journal volume: 10
Uncontrolled Keywords: GE1171/8-1
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Materials Modelling
TU-Projects: DFG|GE1171/8-1|Kooperative Kinetik
Date Deposited: 11 Jan 2021 06:45
DOI: 10.1038/s41598-020-79482-w
Official URL: https://doi.org/10.1038/s41598-020-79482-w
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