Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La$_2$NiO$_4$
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arXiv
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| Format: | Preprint |
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2025
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| _version_ | 1866912503606280192 |
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| author | Gao, Ying Wu, Wenfeng Liu, Zhaoxin Held, Karsten Si, Liang |
| author_facet | Gao, Ying Wu, Wenfeng Liu, Zhaoxin Held, Karsten Si, Liang |
| contents | La$_2$NiO$_4$ is an antiferromagnetic insulator with a structural resemblance to its cuprate counterpart, La$_2$CuO$_4$. However, La$_2$CuO$_4$ has a Cu$^{2+}$ or 3$d^9$ electronic configuration that needs to be hole or electron doped for superconductivity, whereas La$_2$NiO$_4$ is 3$d^8$ with divalent Ni$^{2+}$. 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 La$_2$NiO$_4$ into a 3$d_{x^2-y^2}$ single-band two-dimensional antiferromagnetic Mott insulator analogous to La$_2$CuO$_4$. This we find through density-functional theory and dynamical mean-field theory calculations. The furthergoing dynamical vertex approximation predicts that H-La$_2$NiO$_4$ 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2504_21426 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La$_2$NiO$_4$ Gao, Ying Wu, Wenfeng Liu, Zhaoxin Held, Karsten Si, Liang Superconductivity Materials Science Strongly Correlated Electrons La$_2$NiO$_4$ is an antiferromagnetic insulator with a structural resemblance to its cuprate counterpart, La$_2$CuO$_4$. However, La$_2$CuO$_4$ has a Cu$^{2+}$ or 3$d^9$ electronic configuration that needs to be hole or electron doped for superconductivity, whereas La$_2$NiO$_4$ is 3$d^8$ with divalent Ni$^{2+}$. 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 La$_2$NiO$_4$ into a 3$d_{x^2-y^2}$ single-band two-dimensional antiferromagnetic Mott insulator analogous to La$_2$CuO$_4$. This we find through density-functional theory and dynamical mean-field theory calculations. The furthergoing dynamical vertex approximation predicts that H-La$_2$NiO$_4$ 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. |
| title | Topotactical Hydrogen Induced Single-Band $d$-wave Superconductivity in La$_2$NiO$_4$ |
| topic | Superconductivity Materials Science Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2504.21426 |