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The spin angular gradient approximation in the density functional theory

M. I. Katsnelson·V. P. Antropov
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Abstract

A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation. The proposed technique does not contain any approximations for the form of potential and can be used in modern full potential band structure methods. The obtained results indicate that the direct 'potential' exchange in 3d magnets is rather small compared to the indirect 'kinetic' exchange, thus justifies the dynamical aspect of the local density approximation in 3d metals.

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M. I. Katsnelson, V. P. Antropov. 2002-08-21. The spin angular gradient approximation in the density functional theory. https://doi.org/10.1103/physrevb.67.140406

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