English

Dynamical Jahn--Teller effect and antiferromagnetism in Cs$_3$C$_{60}$

Strongly Correlated Electrons 2015-04-06 v1

Abstract

The dynamical Jahn--Teller effect on fullerene sites in insulating Cs3_3C60_{60} is investigated fully ab initio. The vibronic excitations of rotational type are at \ge65 cm1^{-1} while the net kinetic contribution to the Jahn--Teller stabilization energy constitutes ca 90 meV. This means that no localization of distortions by intermolecular interactions is possible in these fullerides, therefore, free rotations of deformations take place independently on each C60_{60}. The latter destroy the orbital ordering and establish a conventional exchange interaction between S=1/2S=1/2 on fullerene sites. The corresponding exchange model is derived and predicts the N\'{e}el temperature for A15 Cs3_3C60_{60} close to experiment.

Cite

@article{arxiv.1504.00859,
  title  = {Dynamical Jahn--Teller effect and antiferromagnetism in Cs$_3$C$_{60}$},
  author = {Naoya Iwahara and Liviu F. Chibotaru},
  journal= {arXiv preprint arXiv:1504.00859},
  year   = {2015}
}

Comments

8 pages, 2 figures

R2 v1 2026-06-22T09:09:38.246Z