Dynamics and Photoexcitation in MX and MXX' Chain Solids

Abstract

Nonlinear adiabatic dynamics associated with nonlinear excitations in MX and MXX chain 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), bond order wave (BOW), and spin-density-wave (SDW) ground state materials. Photoexcitations are performed between (1) continuum levels, (2) localized levels, (3) continuum and localized level. The subsequent formation and time evolution of excitons, defect pairs, breathers, and, for the MXX solids, charge separation are studied in terms of energy levels and distortion patterns. These results are compared with the dynamics of previously studied 1/2-filled, one band, SSH-type electron-photon models, used for studying polyenes and polyynes, and experimental data.

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Document Details

Document Type
Technical Report
Publication Date
Mar 01, 1993
Accession Number
ADA264823

Entities

People

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

Organizations

  • Naval Command, Control and Ocean Surveillance Center

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Charge Density
  • Crystal Lattice Vibrations
  • Crystal Structure
  • Dynamics
  • Electron Holes
  • Electrons
  • Energy
  • Energy Bands
  • Energy Levels
  • Excitons
  • Ground State
  • Materials
  • Materials Science
  • Ocean Surveillance
  • Phonons
  • Surveillance
  • Waves

Fields of Study

  • Physics

Readers

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

Technology Areas

  • Microelectronics
  • Microelectronics - Graphene