Abstract: Extensive ab initio calculations are performed on BEDT-TTF dimeric units singled out from the kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]Br (ETBR) structure. 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.
BEDT-TTF salts: Microscopic parameters from ab-initio calculations / A., Fortunelli; Painelli, Anna. - In: SYNTHETIC METALS. - ISSN 0379-6779. - 85:(1997), pp. 1631-1632.
BEDT-TTF salts: Microscopic parameters from ab-initio calculations
PAINELLI, Anna
1997-01-01
Abstract
Abstract: Extensive ab initio calculations are performed on BEDT-TTF dimeric units singled out from the kappa-(BEDT-TTF)(2)Cu[N(CN)(2)]Br (ETBR) structure. 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.File in questo prodotto:
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