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

Abstract

The dynamical Jahn--Teller effect on fullerene sites in insulating Cs${}_3$C${}_{60}$ is investigated fully ab initio. The vibronic excitations of rotational type are at $\ge$65 cm${}^{-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 C${}_{60}$. The latter destroy the orbital ordering and establish a conventional exchange interaction between $S=1/2$ on fullerene sites. The corresponding exchange model is derived and predicts the Néel temperature for A15 Cs${}_3$C${}_{60}$ close to experiment.

arXiv comment8 pages, 2 figures

References in corpus (9)

• Superconductivity in Fullerides
• Strongly Correlated Superconductivity
• Modeling the Unconventional Superconducting Properties of Expanded A${}_3$C${}_{60}$ Fullerides
• Electron--Vibron Interactions and Berry Phases in Charged Buckminsterfullerene: Part I
• Ab initio derivation of electronic low-energy models for C60 and aromatic compounds
• NMR study of the Mott transitions to superconductivity in the two Cs_3C_60 phases
• Vibronic coupling in C${}_{60}^{-}$ anion revisited: Precise derivations from photoelectron spectra and DFT calculations
• Orthorhombic fulleride (CH3NH2)K3C60 close to Mott-Hubbard instability: Ab initio study
• The Mott State and Superconductivity in Face-Centred Cubic Structured Cs3C60: A 133Cs-Nuclear Magnetic Resonance Study under Pressure

Cited by in corpus (15)

• Molecular geometric phase from the exact electron-nuclear factorization
• Cooling quasiparticles in A${}_3$C${}_{60}$ fullerides by excitonic mid-infrared absorption
• Exotic s-wave superconductivity in alkali-doped fullerides
• Spin-orbital-lattice entangled states in cubic $d^1$ double perovskites
• Dynamic Jahn-Teller effect in the strong spin-orbit coupling regime
• Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides
• Dynamical Jahn-Teller effect of fullerene anions
• Quadratic Jahn-Teller effect of fullerene anions
• Dynamical Jahn--Teller instability in metallic fullerides
• Manifestation of vibronic dynamics in infrared spectra of Mott insulating fullerides
• Dynamic Jahn-Teller Phenomena in Heavy Transition Metal Compounds
• Jahn-Teller effect in cubic fullerides A${}_3$C${}_{60}$
• Dynamical Jahn-Teller effect in the first excited C${}_{60}^{-}$
• First principles study of the vibronic coupling in positively charged C${}_{60}^{+}$
• Nanoscale orbital excitations and the infrared spectrum of a molecular Mott insulator: A15-Cs${}_3$C${}_{60}$