Rare-earth control of phase transitions in infinite-layer nickelates.

ABSTRACT: Perovskite nickelates RNiO₃ (R = rare-earth ion) exhibit complex rare-earth ion dependent phase diagram and high tunability of various appealing properties. Here, combining first- and finite-temperature second-principles calculations, we explicitly demonstrate that the superior merits of the interplay among lattice, electron, and spin degrees of freedom can be passed to RNiO₂, which recently gained significant interest as superconductors. We unveil that decreasing the rare-earth size directly modulates the structural, electronic, and magnetic properties and naturally groups infinite-layer nickelates into two categories in terms of the Fermi surface and magnetic dimensionality: compounds with large rare-earth sizes (La, Pr) closely resemble the key

SUBMITTER: Zhang Y 

PROVIDER: S-EPMC10167552 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature