Anisotropic band properties of the linear-chain nickelate Y2BaNiO5
L. F. Mattheiss
DOI 10.1103/PhysRevB.48.4352 · Physical Review B
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Abstract
The nonmagnetic band structure of Y2BaNiO5, an orthorhombic nickelate that contains one-dimensional (1D) chains of vertex-linked NiO6 octahedra, has been calculated in the local-density approximation with the use of the linear augmented-plane-wave method. Neglecting magnetic effects, the results imply metallic behavior that originates from partially filled Ni(3d) conduction bands with eg character. This eg manifold is composite in nature, featuring a relatively narrow (∼0.3 eV) δ*-type level amid a broader (∼2 eV) σ* subband with well-defined 1D characteristics. At half filling, for example, the components of the σ*-band Fermi-velocity squared 〈vF2〉 perpendicular to the chain axis are only ∼1–2 % of the corresponding parallel value. Although antiferromagnetism is expected to induce insulating behavior in this system, the present results may be relevant in doped systems if magnetism can be suppressed.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| La2-xBaxCuO4 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| YBa2Cu3O7 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| V3Si Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Nb3Sn Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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