Geometric effects in the infinite-layer nickelates

Abstract

Geometric effects in the infinite-layer nickelates $R$NiO${}_2$ associated with the relative size of the $R$-site atom are investigated via first-principles calculations. We consider, in particular, the prospective YNiO${}_2$ material to illustrate the impact of these effects. Compared to LaNiO${}_2$, we find that the La $\to$ Y substitution is equivalent to a pressure of 19 GPa and that the presence of topotactic hydrogen can be precluded. However, the electronic structure of YNiO${}_2$ departs from the cuprate-like picture due to an increase in both self-doping effect and $e_g$ hybridization. Furthermore, we find that geometric effects introduce a quantum critical point in the $R$NiO${}_2$ series. This implies a $P4/mmm\leftrightarrow I4/mcm$ structural transformation associated to a $A_3^{+}$ normal mode, according to which the oxygen squares undergo an in-plane rotation around Ni that alternates along $c$. We find that such a $A_3^{+}$-mode instability has a generic character in the infinite-layer nickelates and can be tuned via either the effective $R$-site atom size or epitaxial strain.

6 pages, 4 figures, 4 tables

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Cited by in corpus (13)

• Optimizing superconductivity: from cuprates via nickelates to palladates
• Infinite-layer nickelate superconductors: A current experimental perspective of the crystal and electronic structures
• Synthesis and physical properties of LaNiO${}_2$ crystals
• Ruddlesden-Popper and perovskite phases as a material platform for altermagnetism
• Preempted phonon-mediated superconductivity in the infinite-layer nickelates
• Investigation of hydrogen incorporations in bulk infinite-layer nickelates
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Signatures of topotactic hydrogen in nickelate superconductors
• Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates
• $GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure
• Observation of Electride-like $s$ States Coexisting with Correlated $d$ Electrons in NdNiO${}_2$
• Heteroanionic Stabilization of Ni${}^{1+}$ with Nonplanar Coordination in Layered Nickelates
• Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates