Ab initio derivation of electronic low-energy models for C-60 and aromatic compounds

作者：Nomura Yusuke^*; Nakamura Kazuma; Arita Ryotaro

来源：Physical Review B, 2012, 85(15): 155452.

DOI：10.1103/PhysRevB.85.155452

We present a systematic study for understanding the relation between electronic correlation and superconductivity in C-60 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 similar energy scales of their bandwidths and interaction parameters. However, they have a different trend in the relation between the strength of the electronic correlation and superconducting-transition temperature. While the C-60 compounds have a positive correlation, the aromatic compounds exhibit a negative correlation.

• 出版日期2012-4-25