Electronic Structure of Superconducting Square-Planar Nickelates

The physics behind high-temperature superconductivity in the cuprates remains a defining problem in condensed matter physics. Among the myriad approaches to addressing this problem has been the study of alternative transition metal oxides with similar structures and electron count. After a 30-year quest, the first nickelate superconductor was discovered in 2019: hole-doped NdNiO₂. Given that this material is one of the members of a larger series of square-planar layered nickelates, this result opened up the possibility of uncovering a new family of unconventional superconductors. By means of first-principles calculations, we have analyzed the similarities and differences between this family of low-valence planar nickelates and the cuprates. Even though these nickel oxide materials possess a combination of traits that are widely considered as crucial ingredients for superconductivity in the cuprates (a square-planar nature, combined with the appropriate 3d-electron count, and a large orbital polarization) they also exhibit some important differences (a larger p-d energy splitting, and lack of magnetism in the parent compounds). Our results show that low-valence layered nickelates offer a new way of interrogating the cuprate phase diagram and are singularly promising candidates for unconventional superconductivity.