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 lo...

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Bibliographic Details
Published in:Journal of experimental and theoretical physics 2013-10, Vol.117 (4), p.691-698
Main Authors: Shorikov, A. O., Anisimov, V. I., Korotin, M. A., Dremov, V. V., Sapozhnikov, Ph. A.
Format: Article
Language:English
Subjects:
APPROXIMATIONS
ATOMS
BALANCES
Classical and Quantum Gravitation
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
COULOMB FIELD
Crystals
DEFECTS
DENSITY
DENSITY FUNCTIONAL METHOD
Disorder
Elementary Particles
EXCHANGE INTERACTIONS
FCC LATTICES
INTERSTITIALS
L-S COUPLING
Laws, regulations and rules
MAGNETIC PROPERTIES
MAGNETISM
MATRICES
MOLECULAR DYNAMICS METHOD
Order
Particle and Nuclear Physics
Phase Transition in Condensed System
Physics
Physics and Astronomy
PLUTONIUM
Quantum Field Theory
Relativity Theory
RELAXATION
Solid State Physics
SPIN
Structure
Telecommunication
VACANCIES
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Summary: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.
ISSN:1063-7761
1090-6509
DOI:10.1134/S1063776113120091