Topotactic Hydrogen in Nickelate Superconductors and Akin Infinite-Layer Oxides ABO2
Liang Si, Wen Xiao, Josef Kaufmann, Jan M. Tomczak, Yi Lu, Zhicheng Zhong, Karsten Held
DOI 10.1103/PhysRevLett.124.166402 · Physical Review Letters
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Abstract
Superconducting nickelates appear to be difficult to synthesize. Since the chemical reduction of ABO3 [rare earth (A), transition metal (B)] with CaH2 may result in both ABO2 and ABO2H, we calculate the topotactic H binding energy by density functional theory (DFT). We find intercalating H to be energetically favorable for LaNiO2 but not for Sr-doped NdNiO2. This has dramatic consequences for the electronic structure as determined by DFT+dynamical mean field theory: that of 3d9 LaNiO2 is similar to (doped) cuprates, 3d8 LaNiO2H is a two-orbital Mott insulator. Topotactic H might hence explain why some nickelates are superconducting and others are not.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Nd0.8Sr0.2NiO2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| NdNiO2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| LaNiO2 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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