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Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO3-δ

Chiara Ricca1,2*, Ulrich Aschauer1,2

1 Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland

2 National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Switzerland

* Corresponding authors emails: chiara.ricca@dcb.unibe.ch
DOI10.24435/materialscloud:d0-fb [version v1]

Publication date: Jul 01, 2021

How to cite this record

Chiara Ricca, Ulrich Aschauer, Interplay between polarization, strain and defect-pairs in Fe-doped SrMnO3-δ, Materials Cloud Archive 2021.101 (2021), doi: 10.24435/materialscloud:d0-fb.


Defect chemistry, strain, and structural, magnetic and electronic degrees of freedom constitute a rich space for the design of functional properties in transition metal oxides. Here, we show that it is possible to engineer polarity and ferroelectricity in non-polar perovskite oxides via polar defect pairs formed by anion vacancies coupled to substitutional cations. We use a self-consistent site-dependent DFT+U approach that accounts for local structural and chemical changes upon defect creation and which is crucial to reconcile predictions with the available experimental data. Our results for Fe-doped oxygen-deficient SrMnO3 show that substitutional Fe and oxygen vacancies can promote polarity due to an o -center displacement of the defect charge resulting in a net electric dipole moment, which polarizes the lattice in the defect neighborhood. The formation of these defects and the resulting polarization can be tuned by epitaxial strain, resulting in enhanced polarization also for strain values lower than the ones necessary to induce a polar phase transition in undoped SrMnO3. For high enough defect concentrations, these defect dipoles couple in a parallel fashion, thus enabling defect- and strain-based engineering of ferroelectricity in SrMnO3.

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SNSF CSCS MARVEL/DD5 Defect pair polarization ferroelectricity SrMnO3 strain thin film doping point defect self-consistent DFT+U

Version history:

2021.101 (version v1) [This version] Jul 01, 2021 DOI10.24435/materialscloud:d0-fb