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Effects of electron–electron interaction on the band structure in polydiacetylenes

✍ Scribed by H.-F. Hu; K. L. Yao

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
128 KB
Volume
38
Category
Article
ISSN
0887-6266

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✦ Synopsis

The ground-state band structure of polydiacetylenes is theoretically studied with the extensional Su-Schriffer-Heeger model supplemented by electron-electron interactions. The results show the following. First, the interval of valence bands (conduction bands) increases because of the electron-electron interactions. Second, the effect of the on-site Coulomb energy (U) is different from that of the nearest neighbor Coulomb repulsion (V); the competition between U and V shows that U makes the bandwidth narrower and the gap broader, whereas V makes the bandwidth broader and the gap narrower. There is a critical value of U/V. Third, the whole band width (E w ) decreases when the U/V ratio is less than 1.0 and increases when the U/V ratio is greater than 1.0 at V ϭ 2.0 eV. Thus, the ground-state band structure is sensitive to the U/V ratio. The results also show that electron-electron interactions can play an important role in the band structure of polydiacetylenes.

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