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

Yusuke Nomura, Kazuma Nakamura, Ryotaro Arita

Research output: Contribution to journalArticlepeer-review

65 Citations (Scopus)

Abstract

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 K 3C 60, Rb 3C 60, Cs 3C 60 (with three different lattice constants), A15 Cs 3C 60 (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.

Original languageEnglish
Article number155452
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume85
Issue number15
DOIs
Publication statusPublished - 2012 Apr 25
Externally publishedYes

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Fingerprint

Dive into the research topics of 'Ab initio derivation of electronic low-energy models for C 60 and aromatic compounds'. Together they form a unique fingerprint.

Cite this