Michele Kotiuga^1*, Karin M. Rabe^2*

1 Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

2 Department of Physics and Astronomy, Rutgers, The State University of NewJersey, Piscataway, NJ, USA

* Corresponding authors emails: michele.kotiuga@epfl.ch, rabe@physics.rutgers.edu

DOI10.24435/materialscloud:tg-8p [version v1]

Publication date: Apr 23, 2024

How to cite this record

Michele Kotiuga, Karin M. Rabe, "Fraternal-twin” ferroelectricity: competing polar states in hydrogen-doped samarium nickelate from first principles, Materials Cloud Archive 2024.62 (2024), https://doi.org/10.24435/materialscloud:tg-8p

Description

This work explores hydrogen-doped samarium nickelate from first-principles calculations. At a concentration of 1/4 hydrogen per formula unit we find a number of polar states due to the presence of the interstitial hydrogen. Physically, the polarization of the material arises from the localization of the hydrogen's valence electron on a nearby nickel-oxygen octahedron leading to a local dipole. Due to the inherent tilt pattern present in samarium nickelate, a perovskite with an a-a-c+ tilt pattern, there is an insurmountable energy barrier to switch a given polar state the structure related by inversion symmetry. Instead, we use an in-plane epitaxial constraint to tune the total energy of two structures to be equal. These two structures, unrelated by a cell-symmetry operation, have similar a similar position of the interstitial hydrogen atom, but the valence electron localizes on a different nickel-oxygen octahedron leading to different polarizations. We find that there is a surmountable energy barrier to switch between these two structures.

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:f54b63c41f2651e1bc7496004bd6acc7	573 Bytes	Description of "Fig1_Table1_Fig2", "Fig3", "Fig4", "SI"
Fig1_Table1_Fig2.zip MD5md5:ba7935f6fe944134280d903886d64cd8	11.3 MiB	Contains directories with a brief README and the data to reproduce figures 1 & 2 as well as Table 1 in the main text
Fig3.zip MD5md5:bbf434e876d66cf1887a3ae916f3a9b8	114.3 MiB	Contains directories with a brief README and the data to reproduce figure 3 in the main text
Fig4.zip MD5md5:514e23ea080198c50f7fccd0098c4df4	95.8 MiB	Contains directories with a brief README and the data to reproduce figure 4 in the main text
SI.zip MD5md5:c276fb1e6b262a9c05b97f3da4672c1f	67.0 MiB	Contains directories with a brief README and the data to reproduce the supplemental information

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External references

Keywords

Ferroelectricty Rare-earth nickelates Charge localization