Magnetic exchange coupling in cuprate-analog $d^9$ nickelates

Abstract

Motivated by the recent discovery of superconductivity in doped NdNiO$_2$, we study the magnetic exchange interaction $J$ in layered $d^9$ nickelates from first principles. The mother compounds of the high-$T_{\rm c}$ cuprates belong to the charge-transfer regime in the Zaanen-Sawatzky-Allen diagram and have $J$ larger than 100 meV. While this feature makes the cuprates very different from other transition metal oxides, it is of great interest whether layered $d^9$ nickelates can also have such a large $J$. However, one complexity is that NdNiO$_2$ is not a Mott insulator due to carrier doping from the block layer. To compare the cuprates and $d^9$ nickelates on an equal basis, we study RbCa$_2$NiO$_3$ and $A_{2}$NiO$_{2}$Br$_2$ ($A$: a cation with the valence of $2.5+$), which were recently designed theoretically by block-layer engineering. These nickelates are free from the self-doping effect and belong to the Mott-Hubbard regime. We show that these nickelates share a common thread with the high-$T_{\rm c}$ cuprates in that they also have a significant exchange interaction $J$ as large as about 100 meV.