Effective Coulomb interactions within BEDT-TTF dimers

Scriven, Edan and Powell, B. J. (2009) Effective Coulomb interactions within BEDT-TTF dimers. Physical Review B, 80 20: 205107-1-205107-9. doi:10.1103/PhysRevB.80.205107

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Author Scriven, Edan
Powell, B. J.
Title Effective Coulomb interactions within BEDT-TTF dimers
Journal name Physical Review B   Check publisher's open access policy
ISSN 1098-0121
1550-235X
Publication date 2009-11-06
Year available 2009
Sub-type Article (original research)
DOI 10.1103/PhysRevB.80.205107
Open Access Status File (Publisher version)
Volume 80
Issue 20
Start page 205107-1
End page 205107-9
Total pages 9
Editor P. D. Adams
Place of publication College Park, MD, United States
Publisher American Physical Society
Collection year 2010
Language eng
Subject 970102 Expanding Knowledge in the Physical Sciences
0204 Condensed Matter Physics
Formatted abstract
We calculate the parameters for Hubbard models of κ- (BEDT-TTF) 2 X and β- (BEDT-TTF)2X. We use density-functional theory (DFT) to calculate the interactions between holes in dimers of the organic molecule bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) for 23 experimental geometries taken from a range of materials in both the β and κ polymorphs. We find that the effective Coulomb interactions are essentially the same for all of the compounds studied. We highlight the disagreement between our parametrization of the Hubbard model and previous results from both DFT and Hückel methods. We show that this is caused by the failure of an assumption made in previous calculations (which estimate the effective Coulomb interaction from the intradimer hopping integral). We discuss the implications of our calculations for theories of the BEDT-TTF salts based on the Hubbard model and use our calculated parameters to explain a number of phenomena caused by conformational disorder in these materials.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: Centre for Organic Photonics and Electronics
School of Mathematics and Physics
2010 Higher Education Research Data Collection
 
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Created: Sun, 20 Dec 2009, 00:00:31 EST