Optical properties of MX chain materials: an extended Peierls-Hubbard model (CROSBI ID 121847)
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Bishop, Alan R. ; Batistić, Ivo ; Gammel, Tinka Jan ; Saxena, Avadh B.
engleski
Optical properties of MX chain materials: an extended Peierls-Hubbard model
The authors describe theoretical modeling of both pure (MX) and mixed-halide (MX_xX'_(1-x)) halogen (X)-bridged transition metal (M) linear chain complexes in terms of an extended Peierls-Hubbard, tight-binding Hamiltonian with 3/4-filling of two bands. Both inter- and intra-site electron-phonon coupling are included. Electronic (optical absorption), lattice dynamic (IR, Raman) and spin (ESR) signatures are obtained for the ground states, localized excited states produced by impurities, doping or photoexcitation (excitons, polarons, bipolarons, solitons) and the edge states (which occur in mixed-halide crystals, e.g. PtCl_xBr_(1-x)). Adiabatic molecular dynamics is used to explore photodecay channels in pure and impure systems for ground states as well as in the presence of pre-existing polaronic states
optical properties ; inter-site coupling ; transition metal linear chain complexes ; IR spectra ; Raman spectra ; ESR
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