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Polarization of one-dimensional periodic systems in a static electric field: Sawtooth potential treatment revisited
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10.1063/1.3185727
/content/aip/journal/jcp/131/4/10.1063/1.3185727
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3185727

Figures

Image of FIG. 1.
FIG. 1.

Schematic representation of various types of sawtooth and triangular potentials as experienced by a linear chain. The chain is lying along the axis, and each repeated unit consists of two different atoms (marked with different colors). The lattice constant is and the two atoms per unit are displaced and away from the equidistant positions, so that the alternating nearest-neighbor distances become , as shown. The BvK zone is marked in the figure. [(a) and (b)] show sawtooth potentials with (a) the BvK periodicity and (b) the lattice periodicity. [(c) and (d)] show different continuous, symmetric triangular potentials, whereas (e) shows an asymmetric, continuous, triangular potential. Discontinuous triangular potentials, being either (f) asymmetric or (g) symmetric, are shown in the last two panels. Finite chains are assumed to have the length of the BvK zone. In the present work we consider explicitly only case (a) and case (e). Case (e) shows triangular potentials if the two segments contain and unit cells, with and fixed, and triangular potentials if the two segments contain and unit cells, respectively.

Image of FIG. 2.
FIG. 2.

Extracted values of (left panels) and (right panels) from the model calculations and as a function of the length, , of the finite chain or of the BvK zone. is given in units of atom pairs. In each case, two curves are given corresponding to fitting the total energies in a fourth or a sixth order series in the field strength. Moreover, the dashed lines mark the converged finite-chain values. For the results labeled , both (symmetric) (1,1) and (3,3) triangular potentials are considered, whereas for those labeled asymmetric (2,1), (3,1), and (3,2) triangular potentials are considered. In both cases, the curves that start for the lowest are the results for the lowest values of . Finally, we also show results for the asymmetric triangular potentials. For a precise definition of the potential shapes, see the text and Fig. 1.

Image of FIG. 3.
FIG. 3.

As Fig. 2, but for . Only those cases are shown that result in meaningful results.

Image of FIG. 4.
FIG. 4.

Extracted values of (upper panel) and (lower panel) for PA oligomers and polymers from the ab initio calculations as a function of the length of the finite chain or of the BvK zone. is given in units of atom pairs.

Tables

Generic image for table
Table I.

The total charge (given in number of electrons relative to that of the neutral case) of the left part and the right part of a segment containing atoms for different systems and field strengths. The values with the extra index 0 are those for the field-free case. In those cases where results are given for only , the ones for are identical to those for .

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/content/aip/journal/jcp/131/4/10.1063/1.3185727
2009-07-23
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Polarization of one-dimensional periodic systems in a static electric field: Sawtooth potential treatment revisited
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/4/10.1063/1.3185727
10.1063/1.3185727
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