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Interplay between ferroelectricity and metallicity in hexagonal YMnO₃

Tara Niamh Tosic1*, Yuting Chen1, Nicola Ann Spaldin1*

1 Materials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zurich, Switzerland

* Corresponding authors emails: tara.tosic@mat.ethz.ch, nspaldin@ethz.ch
DOI10.24435/materialscloud:ep-pr [version v1]

Publication date: Jun 21, 2024

How to cite this record

Tara Niamh Tosic, Yuting Chen, Nicola Ann Spaldin, Interplay between ferroelectricity and metallicity in hexagonal YMnO₃, Materials Cloud Archive 2024.91 (2024), https://doi.org/10.24435/materialscloud:ep-pr


We use first-principles density functional theory to investigate how the polar distortion is affected by doping in multiferroic hexagonal yttrium manganite, h-YMnO₃. While the introduction of charge carriers tends to suppress the polar distortion in conventional ferroelectrics, the behavior in improper geometric ferroelectrics, of which h-YMnO₃ is the prototype, has not been studied to date. Using both background charge doping and atomic substitution, we find an approximately linear dependence of the polar distortion on doping concentration, with hole doping reducing and electron doping enhancing it. We show that this behavior is a direct consequence of the improper geometric nature of the ferroelectricity. In addition to its doping effect, atomic substitution can further suppress or enhance the polar distortion through changes in the local chemistry and geometry.

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Version history:

2024.91 (version v1) [This version] Jun 21, 2024 DOI10.24435/materialscloud:ep-pr