Ab initio derivation of electronic low-energy models for C60 and aromatic compounds

Abstract

We present a systematic study for understanding the relation between electronic correlation and superconductivity in C60 and aromatic compounds. We derived, from first principles, extended Hubbard models for twelve compounds; fcc K3C60, Rb3C60, Cs3C60 (with three different lattice constants), A15 Cs3C60 (with four different lattice constants), doped solid picene, coronene, and phenanthrene. We show that these compounds are strongly correlated and have a similar energy scale of the bandwidth and interaction parameters. However, they have a different trend in the relation between the strength of electronic correlation and superconducting transition temperature; while the C60 compounds have a positive correlation, the aromatic compounds exhibit negative correlation.

13 pages, 7 figures, 7 tables

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• Density functional calculations of the electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition
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• NMR study of the Mott transitions to superconductivity in the two Cs_3C_60 phases
• Electronic properties of molecular solids: the peculiar case of solid Picene
• Mott Transition and Phase Diagram of $\kappa$-(BEDT-TTF)2Cu(NCS)2 Studied by Two-Dimensional Model Derived from Ab initio Method
• Ab initio electronic and geometrical structures of tripotassium-intercalated phenanthrene
• Exciton character in picene molecular solids
• Dynamic response and electronic structure of potassium doped picene investigated by electron energy-loss spectroscopy

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• Spontaneously orbital-selective superconductivity in a three-orbital Hubbard model
• Orbital disproportionation of electronic density - a universal feature of alkali-doped fullerides
• Staggered ordered phases in the three-orbital Hubbard model
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• Tuning the electronic states and superconductivity in alkali fulleride films
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• Light-induced hidden odd-frequency order in a model for A${}_3$C${}_{60}$
• Entropy and specific heat of the infinite-dimensional three-orbital Hubbard model
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• Theoretical Phase diagram of unconventional alkali-doped fullerides
• Doping asymmetry and layer-selective metal-insulator transition in trilayer K${}_{3+x}$C${}_{60}$
• Bypassing the lattice BCS-BEC crossover in strongly correlated superconductors: resilient coherence from multiorbital physics
• Instability of Pa$\overline{3}$ Cs${}_3$C${}_{60}$ at ambient pressure and superconducting state of the FCC phase
• Long-range charge order in the extended Holstein--Hubbard model
• Robust $s\pm$ Superconductivity in a Two-Band Hubbard-Fr{ö}hlich Model of Alkali Doped Organics
• Survival of the metallic state in a single-hole multiband $p$-orbital molecular system
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