Title of article
BEDT-TTF salts: microscopic parameters from ab-initio calculations
Author/Authors
Fortunelli، نويسنده , , A. and Painelli، نويسنده , , A.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 1997
Pages
2
From page
1631
To page
1632
Abstract
Extensive ab initio calculations are performed on BEDT-TTF dimeric units singled out from the κ-(BEDT-TTF) 2Cu[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.
Keywords
Ab initio quantum chemical methods and calculations , Organic superconductors
Journal title
Synthetic Metals
Serial Year
1997
Journal title
Synthetic Metals
Record number
2071091
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