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

Motivated by the discovery of superconductivity in infinite-layer nickelates ${\mathrm{RNiO}}_{2}$ (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 $\mathrm{R}\text{\ensuremath{-}}5d$ self-doping effect, as well as the $\mathrm{Ni}\text{\ensuremath{-}}{d}_{{x}^{2}\ensuremath{-}{y}^{2}}$ 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.