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Abstract:
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.
