期刊
PHYSICAL REVIEW B
卷 83, 期 13, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.134508
关键词
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资金
- European Research Council [240524]
- European Research Council (ERC) [240524] Funding Source: European Research Council (ERC)
We show, by means of ab initio calculations, that electron-electron correlations play an important role in potassium-doped picene (K-x-picene), recently characterized as a superconductor with T-c = 18 K. 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.
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