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

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

2010-11-11

arxiv.org/abs/1011.2712v2

Phys. Rev. B 83, 214510 (2011)

Physics

Condensed Matter

Superconductivity

5 pages, 5 figures

Scientific paper

10.1103/PhysRevB.83.214510

We have investigated the electronic structures and magnetic properties of of K3picene, which is a first hydrocarbon superconductor with high transition temperature T_c=18K. We have shown that the metal-insulator transition (MIT) is driven in K3picene by 5% volume enhancement with a formation of local magnetic moment. Active bands for superconductivity near the Fermi level E_F are found to have hybridized character of LUMO and LUMO+1 picene molecular orbitals. Fermi surfaces of K3picene manifest neither prominent nesting feature nor marked two-dimensional behavior. By estimating the ratio of the Coulomb interaction U and the band width W of the active bands near E_F, U/W, we have demonstrated that K3picene is located in the vicinity of the Mott transition.

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