Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides

Naoya Iwahara; Liviu F. Chibotaru

doi:10.1038/ncomms13093

paper

Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides

arXiv:1605.00175 · doi:10.1038/ncomms13093

Abstract

Alkali-doped fullerides A $_{n}$ C $_{60}$ show a remarkably wide range of electronic phases in function of A= Li, Na, K, Rb, Cs and the degree of doping, $n = 1 - 5$ . While the presence of strong electron correlations is well established, recent investigations give also evidence for dynamical Jahn-Teller instability in the insulating and the metallic phase of A $_{3}$ C $_{60}$ . To reveal the interplay of these interactions in fullerides with even $n$ , we address the electronic phase of A $_{4}$ C $_{60}$ with accurate many-body calculations within a realistic electronic model including all basic interactions extracted from first principles. We find that the Jahn-Teller instability is always realized in these materials too. More remarkably, in sharp contrast to strongly correlated A $_{3}$ C $_{60}$ , A $_{4}$ C $_{60}$ displays uncorrelated band-insulating state despite pretty similar interactions present in both fullerides. Our results show that the Jahn-Teller instability and the accompanying orbital disproportionation of electronic density in the degenerate LUMO band is a universal feature of fullerides.

16 pages, 12 figures, 3 tables

Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides

Abstract

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