Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO_{2}.

  title={Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO_\{2\}.},
  author={L. Si and W. Xiao and J. Kaufmann and J. Tomczak and Y. Lu and Z. Zhong and K. Held},
  journal={Physical review letters},
  volume={124 16},
  • L. Si, W. Xiao, +4 authors K. Held
  • Published 2020
  • Physics, Medicine
  • Physical review letters
  • Superconducting nickelates appear to be difficult to synthesize. Since the chemical reduction of ABO_{3} [rare earth (A), transition metal (B)] with CaH_{2} may result in both ABO_{2} and ABO_{2}H, we calculate the topotactic H binding energy by density functional theory (DFT). We find intercalating H to be energetically favorable for LaNiO_{2} but not for Sr-doped NdNiO_{2}. This has dramatic consequences for the electronic structure as determined by DFT+dynamical mean field theory: that of 3d… CONTINUE READING
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