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

Conference · Mon Dec 31 23:00:00 EST 1990

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: DOE; 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
• Country of Publication: United States
• Language: English

Related Subjects

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