Abstract
| Original language | English |
|---|---|
| Pages (from-to) | 487 - 491 |
| Number of pages | 5 |
| Journal | Solid State Communications |
| Volume | 87 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 1993 |
| MoE publication type | A1 Journal article-refereed |
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Density-functional study of the metallic state of trans-polyacetylene. / Paloheimo, Jari; Boehm, Juhani von.
In: Solid State Communications, Vol. 87, No. 5, 1993, p. 487 - 491.Research output: Contribution to journal › Article › Scientific › peer-review
TY - JOUR
T1 - Density-functional study of the metallic state of trans-polyacetylene
AU - Paloheimo, Jari
AU - Boehm, Juhani von
PY - 1993
Y1 - 1993
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
VL - 87
SP - 487
EP - 491
JO - Solid State Communications
JF - Solid State Communications
SN - 0038-1098
IS - 5
ER -