Electronic polarization in quasilinear chains

Details Electronic polarization in quasilinear chains Electronic polarization in quasilinear chains

2004-10-08

arxiv.org/abs/cond-mat/0410191v1

Chem. Phys. Lett. 396, 404-409 (2004)

Physics

Condensed Matter

Other Condensed Matter

5 pages

Scientific paper

10.1016/j.cplett.2004.08.067

Starting with a finite $k$-mesh version of a well-known equation by Blount, we show how various definitions proposed for the polarization of long chains are related. Expressions used for infinite periodic chains in the 'modern theory of polarization' are thereby obtained along with a new single particle formulation. Separate intracellular and intercellular contributions to the polarization are identified and, in application to infinite chains, the traditional sawtooth definition is found to be missing the latter. For a finite open chain the dipole moment depends upon how the chain is terminated, but the intracellular and intercellular polarization do not. All of these results are illustrated through calculations with a simple H\"uckel-like model.

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