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

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.