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Impact of tensile strain on the oxygen vacancy migration in SrTiO3: Density functional theory calculations
Newcastle University.
Newcastle University.
Newcastle University.
Newcastle University.
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2013 (English)In: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 113, no 22Article in journal (Refereed) Published
Abstract [en]

Strontium titanate is a promising dielectric material for device applications including capacitors and gate dielectrics. However, oxygen vacancies, which are inevitable donor defects mobile under bias at room temperature, lead to undesirable leakage current in SrTiO3 thin films. Epitaxially grown SrTiO3 on lattice mismatched substrates leads to strained SrTiO3, inducing structural phase transitions from a cubosymmetric non-ferroelectric geometry to tetragonal and orthorhombic structures, depending upon the sign of the strain. In this study, density functional calculations have been performed to determine the impact of isotropic biaxial tensile strain in a (001) plane upon the phase of SrTiO3 and the activation energy for the migration of oxygen vacancies in such strained SrTiO3. The phase transition of the host material yields anisotropy in oxygen vacancy diffusion for diffusion within and between planes parallel to the strain. We found a general reduction in the barrier for diffusion within and normal to the plane of tensile strain. The inter-plane diffusion barrier reduces up to 25% at high values of strain. The variation in the barrier corresponding to in-plane diffusion is smaller in comparison to inter-plane diffusion. Finally, we reflect upon how the interplay between lattice strain with native defects plays a crucial role in the conduction mechanism of thin film, strained SrTiO3

Place, publisher, year, edition, pages
2013. Vol. 113, no 22
National Category
Computational Mathematics
Research subject
Scientific Computing
Identifiers
URN: urn:nbn:se:ltu:diva-2866DOI: 10.1063/1.4809656ISI: 000320675300033Scopus ID: 2-s2.0-84879228377Local ID: 095cf5ca-2588-4e8a-aafa-2a86b7070933OAI: oai:DiVA.org:ltu-2866DiVA, id: diva2:975720
Note
Validerad; 2013; Bibliografisk uppgift: Article number224108; 20130704 (ysko)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Rayson, Mark

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