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Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La$_2$NiO$_4$

Superconductivity 2025-07-29 v2 Materials Science Strongly Correlated Electrons

Abstract

La2_2NiO4_4 is an antiferromagnetic insulator with a structural resemblance to its cuprate counterpart, La2_2CuO4_4. However, La2_2CuO4_4 has a Cu2+^{2+} or 3d9d^9 electronic configuration that needs to be hole or electron doped for superconductivity, whereas La2_2NiO4_4 is 3d8d^8 with divalent Ni2+^{2+}. 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 La2_2NiO4_4 into a 3dx2y2d_{x^2-y^2} single-band two-dimensional antiferromagnetic Mott insulator analogous to La2_2CuO4_4. This we find through density-functional theory and dynamical mean-field theory calculations. The furthergoing dynamical vertex approximation predicts that H-La2_2NiO4_4 can host dd-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.

Keywords

Cite

@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}
}

Comments

8 pages, 4 figures, 1 table