An Extended Peierls-Hubbard Model of Halogenbridged Transition Metal Chain Complexes
作者:
A.R. Bishop,
I. Batistić,
J.Tinka Gammel,
A. Saxena,
期刊:
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals
(Taylor Available online 1992)
卷期:
Volume 218,
issue 1
页码: 241-245
ISSN:1058-725X
年代: 1992
DOI:10.1080/10587259208047047
出版商: Taylor & Francis Group
数据来源: Taylor
摘要:
Model calculations are described for both pure (MX) and mixed-halide (MXxX′1-x) halogen (X)-bridged transition metal (M) linear chain complexes in terms of an extended Peierls-Hubbard, tight-binding Hamiltonian with ¾-filling oftwo-bands. Both inter- and intra-site electron-phonon coupling are included as well as various electron correlations. Calculated properties include electronic (optical absorption), lattice dynamic (IR, Raman) and spin (ESR) signatures for the ground states, localized excited states produced by impurities, doping or photo-excitation-excitons, polarons, bipolarons, solitons; and the edge states (which occur in mixed-halide crystals, e.g. PtClxBr1-x). Adiabatic molecular dynamics is used to explore photodecay channels.
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