Comparing Layered Nickelate Superconductors Within DFT+DMFT

In this chapter, motivated by the report of superconductivity in the quintuple-layer nickelate Nd \({ }_{6}\) Ni \({ }_{5}\) O \({ }_{12}\) without chemical doping (Pan et al., Nat Mater 21:160–164, 2022), we focus on DFT+DMFT calculations for this material and compare it with the infinite-layer nickelate RNiO \({ }_{2}\) . We look at both compounds at the same nominal carrier concentration \(d^{8.8}\) , which essentially corresponds to optimal doping in the cuprates. The key result of this chapter is that the many-body electronic structure of these two materials is remarkably similar at the same carrier concentration and it can be defined as cuprate-like: with the \(d_{x^{2}-y^{2}}\) being the dominant correlated orbital while the rare-earth states near the chemical potential for both materials act as a charge reservoir. These findings indicate that all compounds in the layered nickelate family as a whole should behave electronically similar when compared at the same carrier concentrations. This chapter is based on results published in Phys. Rev. B 105, 085118 (2022) and Nat. Mater. 21, 160–164 (2022) .