BEDT-TTF SALTS - MICROSCOPIC PARAMETERS FROM AB-INITIO CALCULATIONS

Authors
FORTUNELLI A PAINELLI A
Citation
A. Fortunelli et A. Painelli, BEDT-TTF SALTS - MICROSCOPIC PARAMETERS FROM AB-INITIO CALCULATIONS, Synthetic metals, 85(1-3), 1997, pp. 1631-1632
Citations number
9
Categorie Soggetti
Physics, Condensed Matter","Material Science","Polymer Sciences
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
85
Issue
1-3
Year of publication
1997
Pages
1631 - 1632
Database
ISI
SICI code
0379-6779(1997)85:1-3<1631:BS-MPF>2.0.ZU;2-A
Abstract
Extensive ab initio calculations are performed on BEDT-TTF dimeric uni ts singled out from the kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]Br (ETBR) struc ture. From a careful analysis of the results obtained for dimers with total charge ranging from 0 to 4 we are able to get reliable estimates of the Hubbard model parameters.