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arXiv · 1011.2712

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

Minjae Kim·B. I. Min·Geunsik Lee·Hee Jae Kwon·Y. M. Rhee·Ji Hoon Shim
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Abstract

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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Minjae Kim, B. I. Min, Geunsik Lee, Hee Jae Kwon, Y. M. Rhee, Ji Hoon Shim. 2011-06-10. Density functional calculations of the electronic structure and magnetic properties of the hydrocarbon K3picene superconductor near the metal-insulator transition. https://doi.org/10.1103/physrevb.83.214510

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