Title of article
Theoretical determination of all the effective parameters in the BETS related crystals by HF and DFT methods
Author/Authors
Kawakami، نويسنده , , T. and Kitagawa، نويسنده , , Y. and Taniguchi، نويسنده , , T. and Nakano، نويسنده , , S. and Takeda، نويسنده , , R. and Yamaguchi، نويسنده , , K.، نويسنده ,
Issue Information
دوماهنامه با شماره پیاپی سال 2003
Pages
3
From page
565
To page
567
Abstract
Cooperation of antiferromagnetism and superconductivity is achieved and reported by Kobayashi and his co-workers. For the BETS related crystals, κ-(BETS)2FeBr4 (BETS=bis(ethylenedithio)tetraselenafulvalene), effective exchange integrals (Jab) and transfer integrals (tab) between two BETS+ molecules and between BETS+ and FeCl4− molecules are very important to reveal superconductivity and successfully evaluated in our treatments.
Keywords
Effective exchange integral , Ab initio MO , DFT , Organic superconductor , BETS
Journal title
Synthetic Metals
Serial Year
2003
Journal title
Synthetic Metals
Record number
2077334
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