Year: 2015
Type: article
Abstract: Dynamical Jahn-Teller effect has escaped so far direct observation in metallic systems. It is particularly believed to be quenched also in correlated conductors with orbitally degenerate sites such as cubic fullerides. Here, the Gutzwiller approach is extended to treat electron correlation over metals with Jahn-Teller active sites and applied to the investigation of the ground state of ${\mathrm{K}}_{3}{\mathrm{C}}_{60}$. It is shown that dynamical Jahn-Teller instability fully develops in this material when the interelectron repulsion $U$ on ${\mathrm{C}}_{60}$ sites exceeds some critical value. The latter is found to be lower than the current estimates of $U$, meaning that dynamical Jahn-Teller effect takes place in all cubic fullerides. This leads to strong splitting of LUMO orbitals on ${\mathrm{C}}_{60}$ sites and calls for reconsideration of the role of orbital degeneracy in the Mott-Hubbard transition in fullerides.
Source: Physical Review B
Authors: Naoya Iwahara, Liviu F. Chibotaru
Institution: KU Leuven
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
Funder: Fonds Wetenschappelijk Onderzoek
OpenAlex ID: W2147206995