Role of potassium orbitals in the metallic behavior of K3picene
Please use this identifier to cite or link to this item:
http://hdl.handle.net/10045/40748
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. |
URI: | http://hdl.handle.net/10045/40748 |
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 |
Publisher version: | http://dx.doi.org/10.1103/PhysRevB.90.035109 |
Appears in Collections: | INV - LMA - Artículos de Revistas INV - QC - Artículos de Revistas INV - Física de la Materia Condensada - Artículos de Revistas INV - MATCAT - Artículos de Revistas |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
2014_Chiappe_etal_PhysRevB.pdf | 3,88 MB | Adobe PDF | Open Preview | |
Items in RUA are protected by copyright, with all rights reserved, unless otherwise indicated.