Neutral-ionic transitions in organic mixed-stack compounds
Journal Article
·
· Phys. Rev. B: Condens. Matter; (United States)
Torrance et al. have made the interesting observation that several mixed-stack organic compounds undergo transitions from neutral states to ionic states as the temperature or pressure is varied. We examine a simple model of such transitions including Coulomb interaction and hybridization of neutral and ionic states. In the limit of weak hybridization and long-range repulsive interaction between ionic planes, it is proven that there is a complete devil's staircase where the degree of ionicity assumes an infinity of rational values. For attractive interactions between ionic planes, the neutral-ionic transition is shown to be first order for weak hybridization. Comparison with experiment indicates that this situation applies to tetrathiafulvalene (TTF) chloranil. For strong hybridization the transition is continuous but goes through a metallic phase. It is shown, for the first time, that the spectrum of the charge-transfer Hamiltonian contains both a bound spectrum, the observed charge-transfer excitations, and a continuum.
- Research Organization:
- Brookhaven National Laboratory, Upton, New York 11973
- DOE Contract Number:
- AC02-76CH00016
- OSTI ID:
- 6237033
- Journal Information:
- Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 27:1; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360603* -- Materials-- Properties
AROMATICS
BENZOQUINONES
BOUND STATE
CHARGE EXCHANGE
CHLORANIL
COULOMB FIELD
CRYSTALS
DIAGRAMS
ELECTRIC FIELDS
HAMILTONIANS
HARTREE-FOCK METHOD
HETEROCYCLIC COMPOUNDS
HYBRIDIZATION
IONIC CRYSTALS
LOW TEMPERATURE
MATHEMATICAL OPERATORS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHASE DIAGRAMS
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
QUANTUM OPERATORS
QUINONES
TEMPERATURE DEPENDENCE
TTF
360603* -- Materials-- Properties
AROMATICS
BENZOQUINONES
BOUND STATE
CHARGE EXCHANGE
CHLORANIL
COULOMB FIELD
CRYSTALS
DIAGRAMS
ELECTRIC FIELDS
HAMILTONIANS
HARTREE-FOCK METHOD
HETEROCYCLIC COMPOUNDS
HYBRIDIZATION
IONIC CRYSTALS
LOW TEMPERATURE
MATHEMATICAL OPERATORS
ORGANIC CHLORINE COMPOUNDS
ORGANIC COMPOUNDS
ORGANIC HALOGEN COMPOUNDS
ORGANIC OXYGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
PHASE DIAGRAMS
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
QUANTUM OPERATORS
QUINONES
TEMPERATURE DEPENDENCE
TTF