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Density functional calculations of 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, and Ji Hoon Shim
Phys. Rev. B 83, 214510 – Published 9 June 2011
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Abstract

We have investigated the electronic structures and magnetic properties of a newly discovered hydrocarbon superconductor, K3picene, having Tc = 18 K. We have shown that the metal-insulator transition is driven in K3picene by 5% volume enhancement with the formation of the local magnetic moment. Active bands for the superconductivity near the Fermi level (EF) have hybridized character of LUMO and LUMO+1 of the picene molecule. 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 bandwidth, W, of the active bands near EF, we have demonstrated that K3picene is located in the vicinity of the Mott transition. Our findings suggest that K3picene is a strongly correlated electron system.

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  • Received 8 April 2011

DOI:https://doi.org/10.1103/PhysRevB.83.214510

©2011 American Physical Society

Authors & Affiliations

Minjae Kim and B. I. Min*

  • Department of Physics, PCTP, Pohang University of Science and Technology, Pohang 790-784, Korea

Geunsik Lee, Hee Jae Kwon, Y. M. Rhee, and Ji Hoon Shim†

  • Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, Korea

  • *bimin@postech.ac.kr
  • †jhshim@postech.ac.kr

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Vol. 83, Iss. 21 — 1 June 2011

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  • Figure 1
    Figure 1
    (a) Crystal structure of K3picene. There are two stacked picene molecules in a unit cell. K atoms are intercalated between the stacked picene molecules. (b) Molecular structure of a picene.Reuse & Permissions
  • Figure 2
    Figure 2
    DOS for NM (blue solid lines) and AFM (red dotted lines) phases of K3picene. Inset shows the amplified DOS near EF. (a) K3picene with the original volume (K3P[OV]), and (b) K3picene with 5% volume expansion (K3P[EV]).Reuse & Permissions
  • Figure 3
    Figure 3
    (a) Band structure for NM phase of K3picene with original volume (K3P[OV]). (b) Band structure for AFM phase of K3picene with 5% volume expansion (K3P[EV]). Notice that two bands near EF are split into U and L which are represented by blue (dark) color.Reuse & Permissions
  • Figure 4
    Figure 4
    Charge densities (CDs) of (a) U and (b) L bands in Fig. 3. CDs of (c) LUMO + 1 and (d) LUMO orbitals of a picene molecule. CD of the U band shows mostly LUMO + 1 character with small hybridization with LUMO, while CD of the L band shows hybridized character of LUMO and LUMO+1.Reuse & Permissions
  • Figure 5
    Figure 5
    Fermi surfaces of K3picene. (a) NM phase of K3P[OV], (b) AFM phase of K3P[OV], and (c) NM phase of K3P[EV].Reuse & Permissions
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