Femtosecond Dynamics, Photoexcitation and ESR Spectra of MX Chain Solids

Abstract

Nonlinear adiabatic dynamics and ESR spectra associated with nonlinear excitations in MX chain (M = Pt, X = CL,BrI) 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) aground 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 nonlinear 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 adiabatic dynamics, Molecular dynamics, Charge-density-wave(CDW).

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1993
Accession Number
ADA264689

Entities

People

  • A. R. Bishop
  • Akrati Saxena
  • J. T. Gammel
  • L. Batistic

Organizations

  • Naval Command, Control and Ocean Surveillance Center

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Charge Density
  • Crystal Structure
  • Electron Spin Resonance
  • Electrons
  • Energy Bands
  • Energy Levels
  • Excitation
  • Excitons
  • Ground State
  • Materials
  • Molecular Dynamics
  • Ocean Surveillance
  • Personal Information Managers
  • Photoexcitation
  • Polarons
  • Spectra
  • Spin Resonance

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene