242 citations · 1.2k across the 27 of their papers we have counts for
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Structural instabilities of infinite-layer nickelates from first-principles simulations
Álvaro Adrián Carrasco Álvarez, Sébastien Petit, Lucia Iglesias +3
Rare-earth nickelates RNiO 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,…
Dependence of band gaps in d-electron perovskite oxides on magnetism
Julien Varignon, Oleksandr I. Malyi, Alex Zunger
Understanding the controlling principles of band gaps trends in d electron perovskites is needed both for gauging metal-insulator transitions, as well as their application in catal…
Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator
Oleksandr I. Malyi, Julien Varignon, Alex Zunger
Through CaH2 chemical reduction of a parent R3+Ni3+O3 perovskite form, superconductivity was recently achieved in Sr-doped NdNiO2 on SrTiO3 substrate. Using density functional theo…
First-principles study of electron and hole doping in perovskite nickelates
Lucia Iglesias, Manuel Bibes, Julien Varignon
Rare-earth nickelates RNiO (R=Lu-Pr, Y) show a striking metal-insulator transition in their bulk phase whose temperature can be tuned by the rare-earth radius. Th…