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Statements

Subject Item
n2:RIV%2F60461373%3A22310%2F10%3A00023685%21RIV11-MSM-22310___
rdf:type
skos:Concept n14:Vysledek
dcterms:description
We have performed a detailed analysis of the magnetic (collinear and non- collinear) order and the 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 the lowest in energy for the Hubbard parameter value of U = 4.6 eV (and J = 0.5 eV) consistent with experiments when Dudarev's formalism is used. In contrast to UO2, UN and PuO2 show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials. We have performed a detailed analysis of the magnetic (collinear and non- collinear) order and the 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 the lowest in energy for the Hubbard parameter value of U = 4.6 eV (and J = 0.5 eV) consistent with experiments when Dudarev's formalism is used. In contrast to UO2, UN and PuO2 show no trend for a distortion towards rhombohedral structure and, thus, no complex 3-k magnetic structure is to be anticipated in these materials.
dcterms:title
Density functional theory calculations on magnetic properties of actinide compounds Density functional theory calculations on magnetic properties of actinide compounds
skos:prefLabel
Density functional theory calculations on magnetic properties of actinide compounds Density functional theory calculations on magnetic properties of actinide compounds
skos:notation
RIV/60461373:22310/10:00023685!RIV11-MSM-22310___
n3:aktivita
n11:S
n3:aktivity
S
n3:cisloPeriodika
38
n3:dodaniDat
n6:2011
n3:domaciTvurceVysledku
n17:6541690
n3:druhVysledku
n13:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n10:predkladatel
n3:idSjednocenehoVysledku
253309
n3:idVysledku
RIV/60461373:22310/10:00023685
n3:jazykVysledku
n8:eng
n3:klicovaSlova
NEUTRON-DIFFRACTION; ELECTRONIC-STRUCTURE; URANIUM NITRIDE; POINT-DEFECTS; UO2; DIOXIDE; ENERGY; DISTORTIONS; SEARCH; OXIDES
n3:klicoveSlovo
n4:DIOXIDE n4:ENERGY n4:OXIDES n4:SEARCH n4:URANIUM%20NITRIDE n4:ELECTRONIC-STRUCTURE n4:DISTORTIONS n4:POINT-DEFECTS n4:NEUTRON-DIFFRACTION n4:UO2
n3:kodStatuVydavatele
GB - Spojené království Velké Británie a Severního Irska
n3:kontrolniKodProRIV
[BC837F51C7BA]
n3:nazevZdroje
Physical Chemistry Chemical Physics
n3:obor
n15:CA
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
3
n3:rokUplatneniVysledku
n6:2010
n3:svazekPeriodika
12
n3:tvurceVysledku
Sedmidubský, David Gryaznov, Denis Heifets, Eugene
n3:wos
000282103200053
s:issn
1463-9076
s:numberOfPages
6
n12:organizacniJednotka
22310