Electronic correlation effects in superconducting picene from ab initio calculations
Gianluca Giovannetti, Massimo Capone
DOI 10.1103/PhysRevB.83.134508 · Physical Review B
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Abstract
We show, by means of ab initio calculations, that electron-electron correlations play an important role in potassium-doped picene (Kx-picene), recently characterized as a superconductor with Tc=18K. The inclusion of exchange interactions by means of hybrid functionals reproduces the correct gap for the undoped compound and predicts an antiferromagnetic state for x=3, where superconductivity has been observed. These calculations, which do not require us to assume a value for the interaction strength, indirectly suggest that these materials should have a sizable ratio between the effective Coulomb repulsion U and the bandwidth. This is fully compatible with simple estimates of this ratio. Using these values of U in a simple effective Hubbard model, an antiferromagnetic state is indeed stabilized. Our results highlight the similarity between potassium-doped picene and alkali-doped fulleride superconductors.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Kx-picene Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 18 | Pressure not reported | unknown |
| Cs3C60 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 38 | Pressure not reported | unknown |
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