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Optimization of the calculation of a local electric field in crystals by the transient-region method

  • Theory of Crystal Structures
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Abstract

The specific features of using the method of transient-region for calculating local electric fields and the corresponding potentials are considered on examples of the calculations for NaF, CsCl, and LiNbO3 crystals. It is shown that for crystals with a primitive cubic lattice, this method can provide any given accuracy of the calculated Madelung constant; for displacive-type ferroelectrics (LiNbO3), the method allows the calculation of the local electric field with a very high accuracy. It is emphasized that for each specific object, one has to carefully select the parameters of the convergence function.

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Authors and Affiliations

  1. Tavrian State University, ul. Yaltinskaya 4, Simferopol, 333036, Ukraine

    A. V. Yatsenko

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  1. A. V. Yatsenko
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__________

Translated from Kristallografiya, Vol. 46, No. 3, 2001, pp. 411–414.

Original Russian Text Copyright © 2001 by Yatsenko.

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Yatsenko, A.V. Optimization of the calculation of a local electric field in crystals by the transient-region method. Crystallogr. Rep. 46, 361–364 (2001). https://doi.org/10.1134/1.1376459

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  • DOI: https://doi.org/10.1134/1.1376459

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