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A route for tunable C-VO doped perovskite SrTiO3 functionalities through epitaxial strain engineering

Lookup NU author(s): Professor Jon Goss, Professor Patrick Briddon

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Abstract

© 2024 The Author(s). Published by IOP Publishing Ltd.Using density functional theory calculations, the interaction between oxygen vacancies and carbon in bi-axially strained SrTiO3 has been investigated. CTi-Vo binding energy and reorientation of CTi have been examined for ±1%, ±2%, ±3% and ±4% compressive and tensile strains. The results show that compressive strain is an effective route to restrict the diffusion of electrically active Vo in the presence of CTi dopants. According to our results the reorientation barrier volumetric and bi-axial strain dependences differ in the compression and tension regimes and is expected to affect dielectric characteristics of SrTiO3 under an alternating electric field.

Publication metadata

Author(s): AL-Hamadany RAS, Goss JP, Briddon PR

Publication type: Article

Publication status: Published

Journal: Modelling and Simulation in Materials Science and Engineering

Year: 2024

Volume: 32

Issue: 6

Print publication date: 01/09/2024

Online publication date: 23/07/2024

Acceptance date: 09/07/2024

Date deposited: 05/08/2024

ISSN (print): 0965-0393

ISSN (electronic): 1361-651X

Publisher: Institute of Physics

URL: https://doi.org/10.1088/1361-651X/ad60e7

DOI: 10.1088/1361-651X/ad60e7

Data Access Statement: The data cannot be made publicly available upon publication because no suitable repository exists for hosting data in this field of study. The data that support the findings of this study are available upon reasonable request from the authors.

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