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We have investigated the electronic structures and magnetic properties of ofK3picene, which is a first hydrocarbon superconductor with high transitiontemperature T_c=18K. We have shown that the metal-insulator transition (MIT) isdriven in K3picene by 5% volume enhancement with a formation of local magneticmoment. Active bands for superconductivity near the Fermi level E_F are foundto have hybridized character of LUMO and LUMO+1 picene molecular orbitals.Fermi surfaces of K3picene manifest neither prominent nesting feature normarked two-dimensional behavior. By estimating the ratio of the Coulombinteraction U and the band width W of the active bands near E_F, U/W, we havedemonstrated that K3picene is located in the vicinity of the Mott transition.

physical review. b, condensed matter and materials physics

Density functional calculations of the electronic structure and magnetic  properties of the hydrocarbon K3picene superconductor near the  metal-insulator transition