J. Phys. I France
Volume 4, Numéro 6, June 1994
Page(s) 939 - 947
DOI: 10.1051/jp1:1994237
J. Phys. I France 4 (1994) 939-947

Characterization of the Fermi surface of BEDT-TTF 4[ Hg 2Cl 6] .PhCl by electronic band structure calculations

Luis F. Veiros1 and Enric Canadell2

1  Centro de Quimica Estrutural, Departamento de Engenharia Quimica, Instituto Superior Tecnico, P-1096 Lisboa Codex, Portugal
2  Laboratoire de Chimie Théorique, Université de Paris-Sud, 91405 Orsay Cedex, France

(Received 19 November 1993, revised 2 February 1994, accepted 15 February 1994)

Tight-binding band structure calculations for the room temperature structure of BEDT-TTF 4[ Hg 2Cl 6] .PhCl show the existence of closed electron and hole Fermi surfaces, in agreement with the 2D metallic conductivity of this salt. It is shown that these closed Fermi surfaces result from the hybridization of two hidden 1D Fermi surfaces. However, our study also shows that a transition associated with either a usual or a hidden nesting type mechanism is unlikely. This explains why this salt retains its metallic properties without any resistivity anomaly down to 1.3 K. Our study suggests that BEDT-TTF 4[ Hg 2Cl 6] .PhCl is a somewhat anisotropic 2D semimetal and should exhibit Shubnikov-de Haas oscillations corresponding to a cross-sectional area of approximately 13 % of the first Brillouin zone.

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