English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Rare-earth nickelates RNiO$_2$ adopting an infinite-layer phase showsuperconductivity once La, Pr or Nd are substituted by a divalent cation.Either in the pristine or doped form, these materials are reported to adopt ahigh symmetry, perfectly symmetric, P4/mmm tetragonal cell. Nevertheless, bulkcompounds are scarce, hindering a full understanding of the role of chemicalpressure or strain on lattice distortions that in turn could alter magnetic andelectronic properties of the 2D nickelates. Here, by performing a full analysisof the prototypical YNiO$_2$ compound with first-principles simulations, weidentify that these materials are prone to exhibit O$_4$ group rotations whosetype and amplitude are governed by the usual R-to-Ni cation size mismatch. Wefurther show that these rotations can be easily tuned by external stimulimodifying lattice parameters such as pressure or strain. Finally, we revealthat H intercalation is favored for any infinite-layer nickelate member andpushes the propensity of the compounds to exhibit octahedra rotations.

Structural instabilities of infinite-layer nickelates from first-principles simulations