Tuning of the charge-density wave in the halogen-bridged transition-metal linear-chain compounds

Journal Article · Mon Aug 30 00:00:00 EDT 1993 · Physical Review Letters; (United States)

DOI:https://doi.org/10.1103/PhysRevLett.71.1415· OSTI ID:6261122

Alouani, M; Wilkins, J W ^[1]; Albers, R C; Wills, J M ^[2]

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1. Department of Physics, The Ohio State University, Ohio 43210-1368 (United States)
2. Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States)

Local-density-approximation calculations are used to show that the metal-metal distance along the chains controls the charge-density wave (CDW) in halogen-bridged transition-metal linear-chain compounds. The strength of the CDW can be understood in terms of a two-band Su-Schrieffer-Heeger model if a hard-core ion-ion repulsion potential is also added. We predict a second-order phase transition from an insulating to a semimetallic ground state and explain trends in dimerization, bond-length ratios, band gaps, and Raman breathing modes in terms of the metal-metal distance.

• OSTI ID: 6261122
• Journal Information: Physical Review Letters; (United States), Journal Name: Physical Review Letters; (United States) Vol. 71:9; ISSN 0031-9007; ISSN PRLTAO
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360606* -- Other Materials-- Physical Properties-- (1992-)
BOND LENGTHS
CHARGE DENSITY
CHEMICAL REACTIONS
COLLECTIVE EXCITATIONS
DIMENSIONS
DIMERIZATION
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
ELECTRONIC STRUCTURE
ENERGY GAP
ENERGY-LEVEL TRANSITIONS
EXCITATION
HALIDES
HALOGEN COMPOUNDS
LENGTH
PHASE TRANSFORMATIONS
PHYSICAL PROPERTIES
POLYMERIZATION
PRESSURE DEPENDENCE
TRANSITION ELEMENT COMPOUNDS
TRANSPORT THEORY