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Department of Physics

Staff profile

Publication details for Dr Stuart Brand

Zheng, G, Clark, SJ, Brand, S & Abram, RA (2007). Non-local density functional description of poly-para-phenylene vinylene. Chinese Physics Letters 24(3): 807-810.

Author(s) from Durham

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.