Calculation of the phase diagram of nickelate superconductors

We calculated the superconducting phase diagram of the recently discovered nickelate superconductors. First, we analyzed the multi-orbital system with a combination of density functional theory (DFT) and dynamical mean field theory (DMFT). We found that the system can be described by a one-band Hubbard model with an additional electron reservoir at least around the superconducting doping region. We then calculated the critical temperature of this simplest model by using the dynamical vertex approximation and obtained a Tc-dome structure centered around 20% Sr-doping, which is in good agreement with subsequent experiments. Within the present framework, the recent experimental results on the effect of strain and pressure can be reasonably understood as the change of tight-binding model parameters (i.e., hoppings and the interaction strength). We further discuss palladates as a possible alternative to nickelates for optimizing these parameters and obtaining a higher-Tc in practice.