Multipole decomposition of LDA $U$ energy and its application to actinides compounds - Condensed Matter > Strongly Correlated ElectronsReportar como inadecuado




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Abstract: A general reformulation of the exchange energy of $5f$-shell is applied inthe analysis of the magnetic structure of various actinides compounds in theframework of LDA+U method. The calculations are performed in an efficientscheme with essentially only one free parameter, the screening length. Theresults are analysed in terms of different polarisation channels, due todifferent multipoles. Generally it is found that the spin-orbital polarisationis dominating. This can be viewed as a strong enhancement of the spin-orbitcoupling in these systems. This leads to a drastic decrease in spinpolarisation, in accordance with experiments. The calculations are able tocorrectly differentiate magnetic and non-magnetic Pu system. Finally, in allmagnetic systems a new multipolar order is observed, whose polarisation energyis often larger in magnitude than that of spin polarisation.



Autor: Fredrik Bultmark, Francesco Cricchio, Oscar Grånäs, Lars Nordström

Fuente: https://arxiv.org/







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