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

30 August 1993

journal article
research article
Published by American Physical Society (APS) in Physical Review Letters

Vol. 71 (9) , 1415-1418
https://doi.org/10.1103/physrevlett.71.1415

Abstract

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.

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This publication has 11 references indexed in Scilit:

Ab Initio Calculation of the Dimerization in the Halogen-Bridged Transition-Metal Linear-Chain Compound ${Pt}_{2}$ ${Br}_{6}$ ${(N H_{3})}_{4}$
Physical Review Letters, 1992
Pressure-induced continuous phase transition of charge-density-wave state in a linear-chain complex
Physical Review Letters, 1992
Control of CDW state in halogen-bridged metal complexes
Materials Science and Engineering: B, 1992
Two-band model for halogen-bridged mixed-valence transition-metal complexes. I. Ground state and excitation spectrum
Physical Review B, 1992
A new 1-D conducting state stabilized by strong H-bondings in halogen-bridged metal complexes
Synthetic Metals, 1991
Optical studies of the quasi-one-dimensional charge-density-wave state in [Pt(en $)_{2}$ ][Pt(en $)_{2}$ ${Cl}_{2}$ ]( ${ClO}_{4}$ $)_{4}$ (en=ethylenediamine) under hydrostatic pressure
Physical Review B, 1989
Electronic structures of [PtL4.cntdot.PtL4X2]4+ and NbX4 chains
Inorganic Chemistry, 1981
Soliton excitations in polyacetylene
Physical Review B, 1980
Studies of intermolecular interactions in transition metal complexes—VI[1]: The electrical properties of some quasi-one dimensional mixed valence complexes at ultra-high pressures
Journal of Inorganic and Nuclear Chemistry, 1977
Effective ionic radii in oxides and fluorides
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1969