1999/05/12 by Massimo Capone, M. Capone, Michele Fabrizio +5 · 3 citations
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Fullerene Chemistry and Applications #High-pressure geophysics and materials #Inorganic Chemistry and Materials #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.62.7619
published as Phys. Rev. B 62, 7619 (2000) · 4 pages, 2 postscript figures
arxiv created 1999/05/12 · openalex publication_date 2000/09/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We study the unconventional insulating state in A4C60 with a variety of approaches, including density-functional calculations and dynamical mean-field theory. While the former predicts a metallic state, in disagreement with experiment, the latter yields a (nonmagnetic) Mott-Jahn-Teller insulator. In that state, conduction between molecules is blocked by on-site Coulomb repulsion, magnetism is suppressed by the intramolecular Jahn-Teller effect, and important excitations (such as optical and spin gap) should be essentially intramolecular. Experimental gaps of 0.5 eV and 0.1 eV, respectively, compare well with molecular ion values, in agreement with this picture.