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

by Elbio R Dagotto, Yang Zhang, Ling-fang Lin, Adriana Moreo, Thomas A Maier
Publication Type
Journal
Journal Name
Physical Review B
Publication Date
Volume
110
Issue
6

Motivated by the recently proposed alternating single-layer trilayer stacking structure for the nickelate La3โขNi2โขO7, we comprehensively study this system using ab initio and random-phase approximation techniques. Our analysis unveils similarities between this novel La3โขNi2โขO7 structure and other Ruddlesden-Popper nickelate superconductors, such as a similar charge-transfer gap value and orbital-selective behavior of the ๐‘’๐‘” orbitals. Pressure primarily increases the bandwidths of the Ni ๐‘’๐‘” bands, suggesting an enhancement of the itinerant properties of those ๐‘’๐‘” states. By changing the cell volume ratio ๐‘‰/๐‘‰0 from 0.9 to 1.10, we found that the bilayer structure in La3โขNi2โขO7 always has lower energy than the single-layer trilayer stacking La3โขNi2โขO7. In addition, we observe a โ€œself-dopingโ€ effect (compared to the average 1.5 electrons per ๐‘’๐‘” 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 ๐‘‘๐‘ฅ2โˆ’๐‘ฆ2-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 ๐‘‡๐‘ in this structure should be much lower than in the bilayer structure.