Geometric effects in the infinite-layer nickelates

Geometric effects in the infinite-layer nickelates RNiO2 associated with the relative size of the R-site atom are investigated via first-principles calculations. We consider, in particular, the prospective YNiO2 material toillustrate the impact of these effects. Compared to LaNiO2, we find that the...

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Bibliographic Details
Published in:Physical review materials 2022-04, Vol.6 (4), Article 044807
Main Authors: Bernardini, F., Bosin, A., Cano, A.
Format: Article
Language:English
Subjects:
Condensed Matter
Materials Science
Physics
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Summary:Geometric effects in the infinite-layer nickelates RNiO2 associated with the relative size of the R-site atom are investigated via first-principles calculations. We consider, in particular, the prospective YNiO2 material toillustrate the impact of these effects. Compared to LaNiO2, we find that the La → Y substitution is equivalentto a pressure of 19 GPa and that the presence of topotactic hydrogen can be precluded. However, the electronicstructure of YNiO2 departs from the cupratelike picture due to an increase in both self-doping effect and eghybridization. Furthermore, we find that geometric effects introduce a quantum critical point in the RNiO2 series.This implies a P4/mmm ↔ I4/mcm structural transformation associated to an A+3 normal mode, according towhich the oxygen squares undergo an in-plane rotation around Ni that alternates along c. We find that suchan A+3 -mode instability has a generic character in the infinite-layer nickelates and can be tuned via either theeffective R-site atom size or epitaxial strain.
ISSN:2475-9953
2475-9953
DOI:10.1103/PhysRevMaterials.6.044807