Intramolecular Charge Disproportionation and the Band Structure of A3C60 Superconductors
A. Ceulemans, L. F. Chibotaru, F. Cimpoesu
DOI 10.1103/PhysRevLett.78.3725 · Physical Review Letters
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Abstract
Realistic electronic model calculations provide convincing evidence for intramolecular charge disproportionation of the LUMO (lowest unoccupied molecular orbitals) band structure in the Fm3¯m family of A3C60 ( A=K, Rb, Cs) superconductors. The conventional LUMO band splits into three similar subbands showing an overall occupied bandwidth of 1 eV and a steep decrease of the density of states at the Fermi level when the band population deviates from half filling. The disproportionation effect results also in nonzero Jahn-Teller distortions, inhomogeneous charge distribution among carbon atoms, and low frequency reorientation modes of Jahn-Teller distortions on each fullerene site.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| K3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Rb3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Cs3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
| Na2KC60 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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