Electronic Properties, Band Structure, and Fermi Surface Instabilities of Ni1+
/Ni2+ Nickelate La3Ni2O6, Isoelectronic with Superconducting Cuprates

Poltavets, Viktor V.; Greenblatt, Martha; Fecher, Gerhard H.; Felser, Claudia

doi:10.1103/PhysRevLett.102.046405

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Electronic Properties, Band Structure, and Fermi Surface Instabilities of Ni¹⁺/Ni²⁺ Nickelate La₃Ni₂O₆, Isoelectronic with Superconducting Cuprates

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Poltavets, V. V., Greenblatt, M., Fecher, G. H., & Felser, C. (2009). Electronic Properties, Band Structure, and Fermi Surface Instabilities of Ni¹⁺/Ni²⁺ Nickelate La₃Ni₂O₆, Isoelectronic with Superconducting Cuprates. Physical Review Letters, 102(4): 046405, pp. 1-4. doi:10.1103/PhysRevLett.102.046405.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0018-97E8-F

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.