Density-functional study of the metallic state of trans-polyacetylene

Jari Paloheimo; Juhani von Boehm

doi:10.1016/0038-1098(93)90803-U

Density-functional study of the metallic state of trans-polyacetylene

Jari Paloheimo, Juhani von Boehm

VTT Technical Research Centre of Finland

Research output: Contribution to journal › Article › Scientific › peer-review

3 Citations (Scopus)

Abstract

The dimerization of trans-polyacetylene is studied as a function of doping, using a self-consistent density-functional calculation in the local-density approximation. The dimerization becomes suppressed at a concentration y = y_c ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the importance of the π electron states at the Brillouin zone boundaries for lowering the total energy and forming the electron density difference between the single and double bonds, and suggest an undimerized metallic state at higher doping levels y >y_c.

Original language	English
Pages (from-to)	487 - 491
Number of pages	5
Journal	Solid State Communications
Volume	87
Issue number	5
DOIs	https://doi.org/10.1016/0038-1098(93)90803-U
Publication status	Published - 1993
MoE publication type	A1 Journal article-refereed

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Paloheimo, J., & Boehm, J. V. (1993). Density-functional study of the metallic state of trans-polyacetylene. Solid State Communications, 87(5), 487 - 491. https://doi.org/10.1016/0038-1098(93)90803-U

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title = "Density-functional study of the metallic state of trans-polyacetylene",

abstract = "The dimerization of trans-polyacetylene is studied as a function of doping, using a self-consistent density-functional calculation in the local-density approximation. The dimerization becomes suppressed at a concentration y = yc ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the importance of the π electron states at the Brillouin zone boundaries for lowering the total energy and forming the electron density difference between the single and double bonds, and suggest an undimerized metallic state at higher doping levels y >yc.",

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AU - Paloheimo, Jari

AU - Boehm, Juhani von

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N2 - The dimerization of trans-polyacetylene is studied as a function of doping, using a self-consistent density-functional calculation in the local-density approximation. The dimerization becomes suppressed at a concentration y = yc ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the importance of the π electron states at the Brillouin zone boundaries for lowering the total energy and forming the electron density difference between the single and double bonds, and suggest an undimerized metallic state at higher doping levels y >yc.

AB - The dimerization of trans-polyacetylene is studied as a function of doping, using a self-consistent density-functional calculation in the local-density approximation. The dimerization becomes suppressed at a concentration y = yc ≠ 0.04 (0.03) extra holes (electrons) per CH unit. The results demonstrate the importance of the π electron states at the Brillouin zone boundaries for lowering the total energy and forming the electron density difference between the single and double bonds, and suggest an undimerized metallic state at higher doping levels y >yc.

U2 - 10.1016/0038-1098(93)90803-U

DO - 10.1016/0038-1098(93)90803-U

M3 - Article

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SP - 487

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JO - Solid State Communications

JF - Solid State Communications

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10.1016/0038-1098(93)90803-U