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arXiv · 1605.00175

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

Naoya Iwahara·Liviu F. Chibotaru
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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.

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Naoya Iwahara, Liviu F. Chibotaru. 2016-04-30. Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides. https://doi.org/10.1038/ncomms13093

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