AB-INITIO CALCULATIONS OF ONE-DIMENSIONAL BAND STRUCTURES OF MIXED-STACK MOLECULAR-CRYSTALS

Authors
KATAN C KOENIG C BLOCHL PE
Citation
C. Katan et al., AB-INITIO CALCULATIONS OF ONE-DIMENSIONAL BAND STRUCTURES OF MIXED-STACK MOLECULAR-CRYSTALS, Solid state communications, 102(8), 1997, pp. 589-594
Citations number
23
Categorie Soggetti
Physics, Condensed Matter
Journal title
Solid state communications → ACNP
ISSN journal
00381098
Volume
102
Issue
8
Year of publication
1997
Pages
589 - 594
Database
ISI
SICI code
0038-1098(1997)102:8<589:ACOOBS>2.0.ZU;2-H
Abstract
We present the first ab-initio calculation of one-dimensional band str uctures of two mixed-stack tetrathiafulvalene-p-benzoquinones derivati ves: TTF-CA and TTF-2,5Cl(2)BQ. We discuss the intra-chain coupling an d derive hopping parameters to be used in model calculations. Our calc ulations reveal that the dispersion differs qualitatively from existin g model calculations. Implications of our findings on the relation bet ween symmetry breaking and intermolecular charge transfer are discusse d. (C) 1997 Elsevier Science Ltd.