Nonempirical study of superconductivity in alkali-doped fullerides based on density functional theory for superconductors
Ryosuke Akashi, Ryotaro Arita
DOI 10.1103/PhysRevB.88.054510 · Physical Review B
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Abstract
We apply the density functional theory for superconductors based on the local density approximation (LDA) to alkali-doped fullerides A3C60 with a face-centered-cubic structure. We evaluate the superconducting transition temperature (Tc) from first principles considering the energy dependence of electron-phonon coupling, the mass renormalization, and the retardation effect. The calculated Tc=7.5, 9.0, and 15.7 K for A=K, Rb, Cs are approximately 60% smaller than the experimentally observed values. Our results strongly suggest the necessity to go beyond the framework of the Migdal-Eliashberg theory based on the LDA.
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. | 19 | Pressure unresolved | unknown |
| Rb3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 29 | Pressure unresolved | unknown |
| Cs3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 35 | 0.7 GPa | unknown |
| K3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 7.5 | Pressure unresolved | unknown |
| Rb3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 9 | Pressure unresolved | unknown |
| Cs3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 15.7 | 0.7 GPa | unknown |
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