Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates

Abstract

Motivated by the discovery of superconductivity in infinite-layer nickelates RNiO${}_2$ (R= rare-earth), and the subsequent enhancement of their T${}_c$ with pressure, we investigate the evolution of the electronic structure and magnetic properties of this family of materials via first-principles calculations employing hydrostatic and chemical pressure as tuning knobs. Overall, our analysis shows that pressure tends to increase the R-$5d$ self-doping effect, as well as the Ni-$d_{x^2-y^2}$ bandwidth, the $e_g$ energy splitting, the charge transfer energy, and the superexchange ($J$). Using the energy scale of $J$ as a predictor of superconducting tendencies, we anticipate that pressure can indeed be a feasible means to further increase the T${}_c$ in this family of materials.

12 pages, 11 figures