Femtosecond dynamics, photoexcitation and ESR spectra of MX chain solids (CROSBI ID 121795)
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Gammel, Tinka Jan ; Saxena, Avadh B. ; Bishop, Alan R. ; Batistić, Ivo
engleski
Femtosecond dynamics, photoexcitation and ESR spectra of MX chain solids
Non-linear adiabatic dynamics and ESR spectra associated with non-linear excitations in MX chain (M=Pt ; X=Cl, Br, I) materials are numerically studied within a discrete, 3/4-filled, two-band, tight-binding extended Peierls-Hubbard model. Both Hartree-Fock (HF) adiabatic molecular relaxation and molecular dynamics techniques are employed to investigate the time evolution of solitons, polarons, bipolarons in charge-density-wave (CDW) ground state materials. The time evolution of excitons, defect pairs and/or breathers is studied subsequent to photoexcitation. The ESR spectra associated with the resulting spin carrying non-linear excitations such as neutral solitons, triplet excitons as well as electron and hole polarons are then calculated within the above model. The superhyperfine structure in the ESR spectra is attributed to a small spin density present on the halogen sublattice.
nonlinear excitations ; electron polarons ; ESR spectra ; tight-binding extended Peierls-Hubbard model ; polarons ; bipolarons ; charge-density-wave ; PtCl ; PtBr ; PtI
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