About: Density functional theory calculations on magnetic properties of actinide compounds

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
Title	Density functional theory calculations on magnetic properties of actinide compounds Density functional theory calculations on magnetic properties of actinide compounds (en)
skos:prefLabel	Density functional theory calculations on magnetic properties of actinide compounds Density functional theory calculations on magnetic properties of actinide compounds (en)
skos:notation	RIV/60461373:22310/10:00023685!RIV11-MSM-22310___
http://linked.open...avai/riv/aktivita	S
http://linked.open...avai/riv/aktivity	S
http://linked.open...iv/cisloPeriodika	38
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Sedmidubský, David
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Vysoká škola chemicko-technologická v Praze / Fakulta chemické technologie
http://linked.open...dnocenehoVysledku	253309
http://linked.open...ai/riv/idVysledku	RIV/60461373:22310/10:00023685
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	NEUTRON-DIFFRACTION; ELECTRONIC-STRUCTURE; URANIUM NITRIDE; POINT-DEFECTS; UO2; DIOXIDE; ENERGY; DISTORTIONS; SEARCH; OXIDES (en)
http://linked.open.../riv/klicoveSlovo	POINT-DEFECTS SEARCH NEUTRON-DIFFRACTION OXIDES UO2 ENERGY DIOXIDE DISTORTIONS URANIUM NITRIDE ELECTRONIC-STRUCTURE
http://linked.open...odStatuVydavatele	GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV	[BC837F51C7BA]
http://linked.open...i/riv/nazevZdroje	Physical Chemistry Chemical Physics
http://linked.open...in/vavai/riv/obor	CA
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	12
http://linked.open...iv/tvurceVysledku	Sedmidubský, David Gryaznov, Denis Heifets, Eugene
http://linked.open...ain/vavai/riv/wos	000282103200053
issn	1463-9076
number of pages	6 (xsd:int)
http://localhost/t...ganizacniJednotka	22310

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