期刊
PHYSICAL REVIEW LETTERS
卷 124, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.124.166402
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资金
- National Key R&D Program of China [2017YFA0303602]
- Key Research Program of Frontier Sciences of CAS [ZDBS-LY-SLH008]
- National Nature Science Foundation of China [11774360, 11904373]
- Austrian Science Fund (FWF) [P 30997, P 32044]
- Deutsche Forschungsgemeinschaft (DFG) under Germany's Excellence Strategy [EXC2181/1-390900948]
Superconducting nickelates appear to be difficult to synthesize. Since the chemical reduction of ABO(3) [rare earth (A), transition metal (B)] with CaH2 may result in both ABO(2) and ABO(2)H, 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 3d(9) LaNiO2 is similar to (doped) cuprates, 3d(8) LaNiO2 H is a two-orbital Mott insulator. Topotactic H might hence explain why some nickelates are superconducting and others are not.
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