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Implementation of the linear augmented slater-type orbital method in the LDA + U approximation

  • Magnetism and Ferroelectricity
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Abstract

The formalism of the linear augmented Slater-type orbital method in the LDA + U approximation is described. All the expressions necessary for the program implementation of this method are derived, and the electronic structure of the ferromagnetic compounds MeB6 (Me = La, Gd) is calculated. The results obtained can be used in analyzing experimental data for rare-earth hexaborides.

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Authors and Affiliations

  1. Belarussian State University, pr. Franziska Skaryny 4, Minsk, 220080, Belarus

    N. G. Yakutovich, N. N. Dorozhkin & V. M. Anishchik

Authors
  1. N. G. Yakutovich
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  2. N. N. Dorozhkin
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  3. V. M. Anishchik
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__________

Translated from Fizika Tverdogo Tela, Vol. 47, No. 11, 2005, pp. 1990–1993.

Original Russian Text Copyright © 2005 by Yakutovich, Dorozhkin, Anishchik.

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Yakutovich, N.G., Dorozhkin, N.N. & Anishchik, V.M. Implementation of the linear augmented slater-type orbital method in the LDA + U approximation. Phys. Solid State 47, 2072–2076 (2005). https://doi.org/10.1134/1.2131147

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