JOURNAL of the Tunisian Chemical Society

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Calcul ab-initio des int├ęgrales de transfert, structure de bande et surface de Fermi du (TMTSF)2PF6 et du (TMTTF)2PF6

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ab-initio calculations have been carried out in order to compute transfer integrals between neighboring cation molecules in TMTYF (Y = S, Se) families. Both full and Dimer-Splitting approximation based calculations were performed. Different basis sets have been tested. Results present a great coherence degree with semi-empirical results and a relative basis set independence. It has been proved that the band structure and the Fermi surface of these salts vary according to the physical-chemical constraints. Referring to the experimental crystallographic structure determined at some values of pressure and/or temperature, we have proposed a subtle analysis of these variations and of the topology of Fermi surface.

K. Essalah, S. Krichene, B. Tangour, M. Abderrabba

Transfer integrals, TMTSF, TMTTF, band structure, Fermi surface, Nesting vectors

Pages 125-135

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