Ab initio derivation of electronic low-energy models for C60 and aromatic compounds

Yusuke Nomura; Kazuma Nakamura; Ryotaro Arita

doi:10.1103/physrevb.85.155452

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arXiv · 1112.3483

Ab initio derivation of electronic low-energy models for C60 and aromatic compounds

Yusuke Nomura·Kazuma Nakamura·Ryotaro Arita

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Abstract

We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60, Rb3C60, Cs3C60 (with three different lattice constants), A15 Cs3C60 (with four different lattice constants), doped solid picene, coronene, and phenanthrene. We show that these compounds are strongly correlated and have a similar energy scale of the bandwidth and interaction parameters. However, they have a different trend in the relation between the strength of electronic correlation and superconducting transition temperature; while the C60 compounds have a positive correlation, the aromatic compounds exhibit negative correlation.

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Yusuke Nomura, Kazuma Nakamura, Ryotaro Arita. 2011-12-15. Ab initio derivation of electronic low-energy models for C60 and aromatic compounds. https://doi.org/10.1103/physrevb.85.155452

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