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Title: The influence of defects on magnetic properties of fcc-Pu

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.
Authors:
; ;  [1] ; ;  [2]
  1. Russian Academy of Sciences, Institute of Metal Physics (Russian Federation)
  2. Russian Federal Nuclear Center 'Institute of Technical Physics,' (Russian Federation)
Publication Date:
OSTI Identifier:
22210401
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Experimental and Theoretical Physics; Journal Volume: 117; Journal Issue: 4; Other Information: Copyright (c) 2013 Pleiades Publishing, Inc.; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; APPROXIMATIONS; ATOMS; BALANCES; COULOMB FIELD; DEFECTS; DENSITY; DENSITY FUNCTIONAL METHOD; EXCHANGE INTERACTIONS; FCC LATTICES; INTERSTITIALS; L-S COUPLING; MAGNETIC PROPERTIES; MAGNETISM; MATRICES; MOLECULAR DYNAMICS METHOD; PLUTONIUM; RELAXATION; SPIN; VACANCIES