Electronic structure of K3Ba3C60 and Rb3Ba3C60 superconductors
Koichiro Umemoto, Susumu Saito, Atsushi Oshiyama
DOI 10.1103/PhysRevB.60.16186 · Physical Review B
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Abstract
We have studied the electronic structure of the superconducting fullerides K3Ba3C60 and Rb3Ba3C60 using the local-density approximation in the density functional theory. Their conduction-band profiles are found to be quantitatively very similar to each other although the lattice constant of K3Ba3C60 is definitely smaller than that of Rb3Ba3C60. The density of states at Fermi level of K3Ba3C60 is slightly larger than that of Rb3Ba3C60. In addition, C60 states are found to be hybridized not only with Ba states but also with K (Rb) states. These results are in sharp contrast to A3C60 superconductors (A=K and Rb). The hybridization is expected to play an important role in their superconducting properties since carriers are found to be not only on C60 but also around K (Rb) sites as well as Ba sites.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| 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 |
| Rb3Ba3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 2 | Pressure not reported | unknown |
| Rb3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 29 | Pressure not reported | unknown |
| K3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 19 | Pressure not reported | unknown |
| Cs2RbC60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 33 | Pressure not reported | unknown |
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