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

Chiara Ricca and Ulrich Aschauer*

  • Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, CH-3012 Bern, Switzerland and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), CH-1015 Lausanne, Switzerland

  • *ulrich.aschauer@dcb.unibe.ch
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Phys. Rev. Research 3, 033237 – Published 10 September, 2021

DOI: https://doi.org/10.1103/PhysRevResearch.3.033237

Abstract

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 nonpolar perovskite oxides via polar defect pairs formed by anion vacancies coupled to substitutional cations. We use a self-consistent site-dependent approach employing with a correction 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 off-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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Phys. Rev. Research 3, 033237– Published 10 September, 2021
  • Received 15 June 2021
  • Revised 21 July 2021
  • Accepted 20 August 2021
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