1 research outputs found
The influence of defects on magnetic properties of fcc-Pu
The influence of vacancies and interstitial atoms on magnetism in Pu has been
considered in frames of the Density Functional Theory (DFT). The relaxation of
crystal structure arising due to different types of defects was calculated
using the molecular dynamic method with modified embedded atom model (MEAM).
The LDA+U+SO (Local Density Approximation with explicit inclusion of Coulomb
and spin-orbital interactions) method in matrix invariant form was applied to
describe correlation effects in Pu with these types of defects. The
calculations show that both vacancies and interstitials give rise to local
moments in -shell of Pu in good agreement with experimental data for
annealed Pu. Magnetism appears due to destroying of delicate balance between
spin-orbital and exchange interactions.Comment: 13 pages, 4 figure