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

Álvaro Adrián Carrasco Álvarez, Sébastien Petit, Lucia Iglesias +3

Rare-earth nickelates RNiO${}_2$ adopting an infinite-layer phase show superconductivity once La, Pr or Nd are substituted by a divalent cation. Either in the pristine or doped form,…