Motivated by the discovery of superconductivity in infinite-layer nickelates RNiO2 (R= rare-earth), and the subsequent enhancement of their Tc 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-dx2−y2 bandwidth, the eg 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 Tc in this family of materials.
@article{arxiv.2403.07176,
title = {Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates},
author = {Shekhar Sharma and Myung-Chul Jung and Harrison LaBollita and Antia S. Botana},
journal= {arXiv preprint arXiv:2403.07176},
year = {2025}
}