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M. Hoffmann, Z.G. Soos, Optical absorption spectra of the Holstein molecular crystal for weak and intermediate electronic coupling Phys. Rev. B 66 (2002) 024305, 1-18. | |
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| Abstract | |
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We investigate the optical absorption spectrum in a Holstein model for a molecular chain with Frenkel excitons and linear coupling to one
internal vibration. The model is extended for nearest-neighbor charge-transfer excitons that mix with the Frenkel excitons. We
represent the Hamiltonian in a displaced oscillator (Lang-Firsov) basis and employ a problem-adapted scheme for the truncation of the phonon
basis. For weak and intermediate electronic coupling, the complete absorption spectrum and the structure of the relevant eigenstates
become accessible by direct numerical diagonalization. We discuss the structure of the phonon clouds and the applicability of the molecular
vibron model, in which only joint exciton-phonon configurations are included. As examples, we model absorption spectra of PTCDA
(3,4,9,10-perylenetetracarboxylic dianhydride) and MePTCDI (N-N'-dimethylperylene-3,4,9,10-dicarboximide).
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| DOI: 10.1103/PhysRevB.66.024305 (direct link to publisher) | |
| pdf file of manuscript version | |
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homepage SPEX group | |
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homepage M. Hoffmann | |
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| last updated: M. Hoffmann, 06 July 2006 |