La2NiO4 is an antiferromagnetic insulator with a structural resemblance to its cuprate counterpart, La2CuO4. However, La2CuO4 has a Cu2+ or 3d9 electronic configuration that needs to be hole or electron doped for superconductivity, whereas La2NiO4 is 3d8 with divalent Ni2+. Making a cuprate analog through conventional electron doping is impractical due to the rarity of tetravalent substituents for trivalent La. Here, we propose an alternative route: intercalating topotactical hydrogen, which is possible through electric-field-controlled protonation and transforms La2NiO4 into a 3dx2−y2 single-band two-dimensional antiferromagnetic Mott insulator analogous to La2CuO4. This we find through density-functional theory and dynamical mean-field theory calculations. The furthergoing dynamical vertex approximation predicts that H-La2NiO4 can host d-wave superconductivity under 15\% hole doping with a critical temperature above 20\,K. Our findings not only suggest a new method for tuning the electronic structure of layered nickelates but also provide theoretical evidence for a new nickelate superconductor, awaiting experimental synthesis.
@article{arxiv.2504.21426,
title = {Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La$_2$NiO$_4$},
author = {Ying Gao and Wenfeng Wu and Zhaoxin Liu and Karsten Held and Liang Si},
journal= {arXiv preprint arXiv:2504.21426},
year = {2025}
}