NDLI: Effect of basis set on the band structure and FERMI surface of BEDT-TTF-based organic conductors

Content Provider	IEEE Xplore Digital Library
Author	Ducasse, L. Guionneau, Ph. Chasseau, D. Kurmoo, M. Day, P.
Copyright Year	1994
Description	Author affiliation: Royal Institution of Great Britain (Ducasse, L.)
Abstract	Summary form only given. The effects of the basis set quality on the band structures and Fermi surfaces of organic salts have been investigated. The results concerning the salts for which the stacking mode involves some step chains, as in the /spl alpha/ or /spl beta/ series, are quite sensitive to the quality of the basis set. The shapes of the contours of the Fermi surface close to an edge may be shown to be strongly dependent on the ratio of the two integrals which define the intrachain interactions. As a consequence, the 2D character of the Fermi surface is decreased by using a single-/spl zeta/ basis set, contrary to the general expectation. In particular, the observed difference between /spl alpha/-ET/sub 2/[MHg(SCN) /sub 4/ for M=K or M=NH/sub 4/, might thus be related to slight changes in the stacking interactions which may be sufficient to induce pronounced changes in the Fermi surface. The analysis of the electronic properties of these salts thus requires the determination of the low T crystal structures. Finally, the basis set effect has been shown to have little influence on the electronic band structures of other structural types as the /spl kappa/- structures or the /spl tau/ ones.
Starting Page	157
Ending Page	157
File Size	84680
Page Count	1
File Format	PDF
DOI	10.1109/STSM.1994.834929
Language	English
Publisher	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Publisher Date	1994-07-24
Publisher Place	Korea
Access Restriction	Subscribed
Rights Holder	Institute of Electrical and Electronics Engineers, Inc. (IEEE)
Subject Keyword	Shape Stacking Conductors
Content Type	Text
Resource Type	Article

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