Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
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 ene...
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| Hauptverfasser: | , , , , , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
22 April 2020
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| In: |
Physical review letters
Year: 2020, Jahrgang: 124, Heft: 16 |
| ISSN: | 1079-7114 |
| DOI: | 10.1103/PhysRevLett.124.166402 |
| Online-Zugang: | Verlag, lizenzpflichtig, Volltext: https://doi.org/10.1103/PhysRevLett.124.166402 Verlag, lizenzpflichtig, Volltext: https://link.aps.org/doi/10.1103/PhysRevLett.124.166402 
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| Verfasserangaben: | Liang Si, Wen Xiao, Josef Kaufmann, Jan M. Tomczak, Yi Lu, Zhicheng Zhong, and Karsten Held |
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| 520 | |a 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. | ||
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