Role of potassium orbitals in the metallic behavior of K3picene

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Title: Role of potassium orbitals in the metallic behavior of K3picene
Authors: Chiappe, Guillermo | Louis, Enrique | Guijarro, Albert | San-Fabián, Emilio | Vergés Brotons, José Antonio
Research Group/s: Física de la Materia Condensada | Materiales Avanzados | Nuevos Materiales y Catalizadores (MATCAT) | Química Cuántica
Center, Department or Service: Universidad de Alicante. Departamento de Física Aplicada | Universidad de Alicante. Departamento de Química Orgánica | Universidad de Alicante. Departamento de Química Física
Keywords: Narrow-band systems; intermediate-valence solids | Electronic and magnetic properties of clusters | Lattice fermion models (Hubbard model, etc.) | Strongly correlated electron systems; heavy fermions
Knowledge Area: Física Aplicada | Física de la Materia Condensada | Química Orgánica | Química Física
Issue Date: 10-Jul-2014
Publisher: American Physical Society
Citation: Phys. Rev. B. 2014, 90: 035109 [11 pages]. doi:10.1103/PhysRevB.90.035109
Abstract: Detailed electronic structure calculations of picene clusters doped by potassium modeling the crystalline K3picene structure show that while two electrons are completely transferred from potassium atoms to the lowest-energy unoccupied molecular orbital of pristine picene, the third one remains closely attached to both material components. Multiconfigurational analysis is necessary to show that many structures of almost degenerate total energies compete to define the cluster ground state. Our results prove that the 4s orbital of potassium should be included in any interaction model describing the material. We propose a quarter-filled two-orbital model as the most simple model capable of describing the electronic structure of K-intercalated picene. Precise solutions obtained by a development of the Lanczos method show low-energy electronic excitations involving orbitals located at different positions. Consequently, metallic transport is possible in spite of the clear dominance of interaction over hopping.
Sponsor: Financial support by the Spanish MICINN (MAT2011-26534, CTQ2007-65218, CSD2007-6, FIS2012-33521, FIS2012-35880, and CTQ2011-24165) and the Universidad de Alicante is gratefully acknowledged. We also acknowledge support from the DGUI of the Comunidad de Madrid under the R&D Program of activities MODELICO-CM/S2009ESP-1691.
ISSN: 1098-0121 (Print) | 1550-235X (Online)
DOI: 10.1103/PhysRevB.90.035109
Language: eng
Type: info:eu-repo/semantics/article
Rights: ©2014 American Physical Society
Peer Review: si
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Appears in Collections:INV - LMA - Artículos de Revistas
INV - QC - Artículos de Revistas
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