Multipole decomposition of LDA+U energy and its application to actinides compounds

• A general reformulation of the exchange energy of 5f shell is applied   in the analysis of the magnetic structure of various actinides compounds in the framework of LDA + U method. The calculations are   performed in a convenient scheme with essentially only one free   parameter, the screening length. The results are analyzed in terms of  different polarization channels due to different multipoles. Generally   it is found that the spin-orbital polarization is dominating. This can   be viewed as a strong enhancement of the spin-orbit coupling in these   systems. This leads to a drastic decrease in spin polarization in   accordance with experiments. The calculations are able to correctly   differentiate magnetic and nonmagnetic Pu system. Finally, in all   magnetic systems an unusual multipolar order is observed, whose   polarization energy is often larger in magnitude than the one of spin polarization.

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NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

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Physics

Fysik

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