Ab-initio Calculations of One-Dimensional Band Structures of Mixed-Stack Molecular Crystals

We present the first ab-initio calculation of one-dimensional band structures of two mixed-stack molecular crystals: TTF-CA and TTF-2,5Cl(2)BQ. We discuss the intra-chain coupling and derive hopping parameters to be used in model calculations. Our calculations reveal that the dispersion differs qualitatively from existing model calculations. Implications of our findings on the charge transfer are discussed.

By: C. Katan (CNRS, France), C. Koenig (CNRS, France), P. E. Bloechl

Published in: Solid State Communications, volume 102, (no 8), pages 589-94 in 1997

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