Electronic structure, self-doping, and superconducting instability in the alternating single-layer trilayer stacking nickelates La3Ni2O7

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La3Ni2O7, we comprehensively study this system using ab initio and random-phase approximation techniques. Our analysis unveils similarities between this novel La3Ni2O7 structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the eg orbitals. Pressure primarily increases the bandwidths of the Ni eg bands, suggesting an enhancement of the itinerant properties of those eg states. By changing the cell volume ratio V/V0 from 0.9 to 1.10, we found that the bilayer structure in La3Ni2O7 always has lower energy than the single-layer trilayer stacking La3Ni2O7. In addition, we observe a "self-doping" effect (compared to the average 1.5 electrons per eg orbital per site of the entire structure) from the trilayer to the single-layer sublattices and this effect will be enhanced by overall electron doping. Moreover, we find a leading dx2-y2 -wave pairing state that is restricted to the single layer. Because the effective coupling between the single layers is very weak, due to the nonsuperconducting trilayer in-between, this suggests that the superconducting transition temperature Tc in this structure should be much lower than in the bilayer structure.