The recent discovery of high-Tc superconductivity (HTS) in Sr-doped NdNiO2 has sparked a renewed interest in investigating nickelates as cuprate counterparts. Parent cuprates [Cu2+: d9] are antiferromagnetic charge-transfer insulators with the involvement of a single dx2−y2 band around the Fermi level and strong p−d hybridization. In contrast, isoelectronic NdNiO2 [Ni+: d9] is metallic with a dx2−y2 band self-doped by Nd-d states. Using first-principles calculations, we study the effect of Sr-doping in the electronic and magnetic properties of infinite-layer nickelates as well as the nature of the holes. We find that hole doping tends to make the material more cuprate-like as it minimizes the self-doping effect, it enhances the p−d hybridization, and it produces low-spin (S=0, non-magnetic) Ni2+ dopants in analogy with the S=0 Zhang-Rice singlets that appear in cuprates.
@article{arxiv.2008.02237,
title = {Effects of Sr-doping on the electronic and spin-state properties of infinite-layer nickelates},
author = {Jyoti Krishna and Harrison LaBollita and Adolfo O. Fumega and Victor Pardo and Antia S. Botana},
journal= {arXiv preprint arXiv:2008.02237},
year = {2021}
}