Electronic structure of the Ba4C60 superconductor
Koichiro Umemoto, Susumu Saito
DOI 10.1103/PhysRevB.61.14204 · Physical Review B
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Abstract
We study the electronic structure of the superconducting body-centered-orthorhombic fulleride Ba4C60 using the local-density approximation in the density-functional theory. It is found that Ba states are strongly hybridized with C60 states through pentagons, explaining the observed lattice-constant differences, a>b>c. Due to this hybridization and to a rather low symmetry of the lattice causing the splitting of states, the t1g-derived conduction band partially occupied by two electrons is found to be relatively wide. Fermi surfaces also show noncubic nature and contain dual quasiplanar sheets parallel to the a−b plane in the momentum space, giving rise to a quasinesting vector parallel to the c axis.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ba4C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 6.7 | Pressure unresolved | unknown |
| K3Ba3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 5.6 | Pressure not reported | unknown |
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