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This article is cited in 12 scientific papers (total in 12 papers)
METHODS OF THEORETICAL PHYSICS
Inclusion of effects of self-consistency of the electron density within the LDA+U+SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions
M. A. Korotin, N. A. Skorikov, S. L. Skornyakov, A. O. Shorikov, V. I. Anisimov Institute of Metal Physics, Ural Division of the Russian Academy of Sciences, Ekaterinburg
Abstract:
The LDA+U+SO method (local electron density approximation + Coulomb correlations taken into account in the static mean field limit + spin-orbit interaction) has been formulated and implemented in computer codes in the temperature Green’s function formalism in the basis of the Wannier functions. A formula for the approximate inclusion of the effect of self-consistency of the electron density on the parameters of the Hamiltonian has been proposed. It has been shown that the results obtained for NiO, GdNi$_2$, Pu, and US by this method are in good agreement with the results obtained by methods with the complete self-consistency of the electron density.
Received: 26.09.2014 Revised: 05.11.2014
Citation:
M. A. Korotin, N. A. Skorikov, S. L. Skornyakov, A. O. Shorikov, V. I. Anisimov, “Inclusion of effects of self-consistency of the electron density within the LDA+U+SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions”, Pis'ma v Zh. Èksper. Teoret. Fiz., 100:12 (2014), 929–934; JETP Letters, 100:12 (2014), 823–828
Linking options:
https://www.mathnet.ru/eng/jetpl4505 https://www.mathnet.ru/eng/jetpl/v100/i12/p929
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Abstract page: | 198 | Full-text PDF : | 71 | References: | 37 | First page: | 8 |
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