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Journal of Experimental and Theoretical Physics

, Volume 117, Issue 4, pp 691–698 | Cite as

The influence of defects on magnetic properties of fcc-Pu

  • A. O. Shorikov
  • V. I. Anisimov
  • M. A. Korotin
  • V. V. DremovEmail author
  • Ph. A. Sapozhnikov
Order, Disorder, and Phase Transition in Condensed System

Abstract

The influence of vacancies and interstitial atoms on magnetism in Pu is considered in the framework of the density functional theory. The crystal structure relaxation arising due to various types of defects is calculated using the molecular dynamics method with a modified embedded atom model. The local density approximation with explicit inclusion of Coulomb and spin-orbit interactions is applied in matrix invariant form 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 the f-shell of Pu in good agreement with experimental data for aged Pu. Magnetism appears due to the destruction of a delicate balance between spin-orbit and exchange interactions.

Keywords

Plutonium Local Moment Total Moment Embed Atom Model Atom Supercell 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Pleiades Publishing, Inc. 2013

Authors and Affiliations

  • A. O. Shorikov
    • 1
    • 2
  • V. I. Anisimov
    • 1
    • 2
  • M. A. Korotin
    • 1
  • V. V. Dremov
    • 3
    Email author
  • Ph. A. Sapozhnikov
    • 3
  1. 1.Institute of Metal PhysicsRussian Academy of SciencesYekaterinburgRussia
  2. 2.Theoretical Physics and Applied Mathematic DepartmentUral State Technical UniversityYekaterinburgRussia
  3. 3.Russian Federal Nuclear Center “Institute of Technical Physics,”Snezhinsk, Chelyabinsk oblastRussia

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