J. Phys. I France
Volume 4, Numéro 10, October 1994
Page(s) 1439 - 1450
DOI: 10.1051/jp1:1994198
J. Phys. I France 4 (1994) 1439-1450

Comparison of the electronic structures of isostructural (BEDT-TTF) 3(HSO 4) 2 and [ Ni(dddt) 2] 3(HSO 4) 2 molecular metals

Marie-Liesse Doublet1, Enric Canadell1, Jean-Paul Pouget2 and Rimma P. Shibaeva3

1  Laboratoire de Chimie Théorique, Université de Paris-Sud, 91405 Orsay Cedex, France
2  Laboratoire de Physique des Solides, Université de Paris-Sud, 91405 Orsay Cedex, France
3  Institute of Solid State Physics, Russian Academy of Sciences, 142432 Chernogolovka, Moscow District, Russia

(Received 19 May 1994, accepted in final form 7 July 1994)

The isostructural charge transfer salts (BEDT-TTF) 3(HSO 4) 2 and [ Ni(dddt) 2] 3(HSO 4) 2 are metallic at room temperature and exhibit metal to insulator transitions at 130 K and 25 K, respectively. X-ray diffuse scattering measurements for (BEDT-TTF) 3(HSO 4) 2 and tight-binding band structure calculations for both salts suggest that these transitions are most likely due to slight structural modifications, probably donor displacements, which suppress the semi-metallic overlap in these 3:2 salts. Although the Fermi surface of (BEDT-TTF) 3(HSO 4) 2 is made of closed loops, our study suggests that this salt has remarkable pseudo-1D properties. We show that even when they are isostructural, the BEDT-TTF and Ni(dddt) 2 salts can be electronically quite different, because the LUMO of the latter donor is not too far in energy from the HOMO. Consequently, the LUMO of Ni(dddt) 2 can mix into the partially filled bands of their charge transfer salts, which are based on the HOMO of the donor. This feature can change noticeably the topology of the band structure and the Fermi surface. We show that this actually happens in [ Ni(dddt) 2] 3(HSO 4) 2 and that it can be the clue to understand the differences in physical properties of the (BEDT-TTF) 2(HSO 4) 2 and [ Ni(dddt) 2] 3(HSO 4), salts.

© Les Editions de Physique 1994

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