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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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