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Density Functional Theory Calculations On Magnetic Properties Of Actinide Compounds

Published online by Cambridge University Press:  08 March 2011

Eugene Heifets  and
Denis Gryaznov
Eugene Heifets
Affiliation:
Institute for Solid State Physics, University of Latvia, Kengaraga 8, LV-1063,Riga, Latvia
Denis Gryaznov
Affiliation:
Institute for Solid State Physics, University of Latvia, Kengaraga 8, LV-1063,Riga, Latvia
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Abstract

We have performed a detailed analysis of the magnetic (collinear and noncollinear) order and atomic and electron structures of UO2, PuO2 and UN on the basis of density functional theory with the Hubbard electron correlation correction (DFT+U). We have shown that the 3-k magnetic structure of UO2 is stabilized for the Hubbard parameter value of U=4.6 eV (while J=0.5 eV) when Dudarev’s formalism is used. UO2 keeps cubic shape in this structure. Two O atoms nearest to each U atom in direction of its magnetic moment move toward this U atom. Neither UN nor PuO2 shows the energetical preference for the rhombohedral distortion, in contrast to UO2, and, thus, no complex 3-k magnetic structure in these materials. Both materials have the AFM tetragonal <001> structure at reasonable choice of parameters U and J.

Keywords

actinideelectronic structuremagnetic properties
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1298: Symposium Q/R/T – Advanced Materials for Applications in Extreme Environments , 2011 , mrsf10-1298-q14-06
Copyright
Copyright © Materials Research Society 2011

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