Optical properties of MX chain materials: An extended Peierls-Hubbard model

Conference · Tue Jan 01 00:00:00 EST 1991

OSTI ID:5340800

Bishop, A R; Batistic, I; Gammel, J T; Saxena, A

We describe theoretical modeling of both pure (MX) and mixed-halide (MX{sub x}X{prime}{sub 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 photo-excitation -- excitons, polarons, bipolarons, solitons; and the edge states (which occur in mixed-halide crystals, e.g. PtCl{sub x}Br{sub 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. 12 refs., 3 figs., 1 tab.

• Research Organization: Los Alamos National Lab., NM (United States)
• Sponsoring Organization: USDOE; USDOE, Washington, DC (United States)
• DOE Contract Number: W-7405-ENG-36
• OSTI ID: 5340800
• Report Number(s): LA-UR-91-2862; CONF-9108168-1; ON: DE92000314
• Resource Relation: Conference: Optical probes of conjugated polymers conference, Snowbird, UT (United States), 19-22 Aug 1991
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
HALIDES
OPTICAL PROPERTIES
NICKEL COMPOUNDS
PALLADIUM COMPOUNDS
PLATINUM COMPOUNDS
COMPLEXES
ELECTRON SPIN RESONANCE
ELECTRONIC STRUCTURE
EXCITED STATES
GROUND STATES
HAMILTONIANS
IMPURITIES
ENERGY LEVELS
HALOGEN COMPOUNDS
MAGNETIC RESONANCE
MATHEMATICAL OPERATORS
PHYSICAL PROPERTIES
QUANTUM OPERATORS
RESONANCE
TRANSITION ELEMENT COMPOUNDS
360603* - Materials- Properties