Hydrogen at the apical oxygen vacancy in NdNiO2 strengthens the interstitial-orbital superconducting dome and leaves the nickel d-wave dome nearly unchanged, in a two-band Hubbard model solved by variational Monte Carlo.
Superconducting phase diagram of finite-layer nickelates Nd$_{n+1}$Ni$_n$O$_{2n+2}$
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abstract
Following the successful prediction of the superconducting phase diagram for infinite-layer nickelates, here we calculate the superconducting $T_{\mathrm{c}}$ vs. the number of layers $n$ for finite-layer nickelates using the dynamical vertex approximation. To this end, we start with density functional theory, and include local correlations non-perturbatively by dynamical mean-field theory for $n=2$ to 7. For all $n$, the Ni $d_{x^2-y^2}$ orbital crosses the Fermi level, but for $n>4$ there are additional $(\pi, \pi)$ pockets or tubes that slightly enhance the layer-averaged hole doping of the $d_{x^2-y^2}$ orbitals beyond the leading $1/n$ contribution stemming from the valence electron count. We finally calculate $T_{\mathrm{c}}$ for the single-orbital $d_{x^2-y^2}$ Hubbard model by dynamical vertex approximation.
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Role of topotactic hydrogen in Superconductivity of Infinite-layer Nickelate NdNiO$_{2}$: A first-principles and variational Monte Carlo study
Hydrogen at the apical oxygen vacancy in NdNiO2 strengthens the interstitial-orbital superconducting dome and leaves the nickel d-wave dome nearly unchanged, in a two-band Hubbard model solved by variational Monte Carlo.