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Non-Local Density Functional Description of Poly-Para-Phenylene Vinylene |
| ZHENG Guang 1,2;Clark S. J. 2;Brand S. 2;Abram R. A.2 |
| 1School of Mathematics and Physics, China University of Geosciences, Wuhan 4300742Department of Physics, University of Durham, Durham DH1 3LE,United Kingdom |
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ZHENG Guang, Clark S. J., Brand S. et al 2007 Chin. Phys. Lett. 24 807-810 |
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Abstract A fully non-local exchange-correlation formalism within the framework of density functional theory, known as the weighted density approximation (WDA), has been applied to the conjugated polymer poly-para-phenylene vinylene (PPV) and is shown to lead to a marked improvement in the agreement of theory and experiment for the electronic band structure of the conjugated polymer. In particular, some new model WDA functions are developed, which substantially increase the electronic band gap of the polymer relative to those obtained with the local density approximation and generalized gradient approximation. The calculated band gap of PPV is quantitatively or at least semiquantitatively in agreement with the experimental data.
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71.15.Mb
71.20.Rv
82.35.Lr
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Received: 10 October 2006
Published: 08 February 2007
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Rv
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(Polymers and organic compounds)
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82.35.Lr
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(Physical properties of polymers)
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