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Phys. Rev. B 69, 075211 (2004) [7 pages]

Theory of polaron bandwidth narrowing in organic molecular crystals

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K. Hannewald, V. M. Stojanović, J. M. T. Schellekens, and P. A. Bobbert
Group Polymer Physics, Eindhoven Polymer Laboratories, Eindhoven University of Technology, P.O. Box 513, 5600 MB Eindhoven, The Netherlands

G. Kresse and J. Hafner
Institut für Materialphysik, Universität Wien, Sensengasse 8-12, A-1090 Wien, Austria

Received 19 February 2003; published 27 February 2004

We present a theoretical description of polaron bandwidth narrowing in organic molecular crystals. Based on a solution of a Holstein-Peierls model for tightly bound electrons interacting with phonons, an explicit expression for the temperature dependence of the electronic bandwidths is found. This formula generalizes the result of Holstein polaron theory by treating local and nonlocal electron-phonon coupling on equal footing. The usefulness of the method is demonstrated by model studies for oligo-acene crystals from which microscopic insight into the relevance of the different coupling mechanisms is obtained.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevB.69.075211
DOI:
10.1103/PhysRevB.69.075211
PACS:
71.38.-k, 63.20.Kr, 72.10.-d, 72.80.Le