期刊
PHYSICAL REVIEW LETTERS
卷 102, 期 4, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.102.046405
关键词
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资金
- National Science Foundation [DMR-0233697, DMR-0541911]
- German Science Foundation [DFG-FE633/4]
- Johannes Gutenberg University [TRR 49]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [0906943] Funding Source: National Science Foundation
Electronic structure calculations were performed for the mixed-valent Ni1+/Ni2+ nickelate La3Ni2O6, which exhibits electronic instabilities of the Fermi surface similar to that of the isostructural superconducting La2CaCu2O6 cuprate. La3Ni2O6 shows activated hopping, which fits to Mott's variable-range-hopping model with localized states near the Fermi level. However, a simple local spin density approximation calculation leads to a metallic ground state. The calculations including local density approximation+Hubbard U and hybrid functionals indicate a multiply degenerate magnetic ground state. For electron-doped La2ZrNi2O6, which is isoelectronic with La2CaCu2O6, an antiferromagnetic insulating ground state is found when correlations are included. The nickelates are thus ideal model systems for a deeper understanding of correlated transition metal compounds, magnetism, and superconductivity.
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