Tara Niamh Tosic^1*, Yuting Chen¹, Nicola Ann Spaldin^1*

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

Description

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.

Materials Cloud sections using this data

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File name	Size	Description
README MD5md5:be20791bf27fe88d61ec0625d148b67b	878 Bytes	Description of directories contained in the zipped 'materials_cloud 2.zip' file
materials_cloud 2.zip MD5md5:d49233f468d410f478897473ad2b8e93	1.3 GiB	Contains VASP input and output files as well as post-processing scripts

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External references

Keywords

ERC ETHZ h-RMnO3 DFT+U