About: Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA U method

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The electronic and magnetic properties of the ferromagnetic laves-phase GdX2 (X = Fe, Co and Ni) intermetallic compounds were calculated by using an all-electron full-potential linear muffin-tin orbital method (FP-LMTO) within GGA and GGA + U. The so-called GGA + U method is applied to properly treat the Gd-4f electron in the electronic structure calculation. The GGA improves the agreement between experiments and calculations for the lattice constants; however the GGA + U overestimates them, but gives a better representation of the band structure, density of states and magnetic moments compared to GGA alone. The reduction of the Co and Ni magnetic moments in the GdCo2 and GdNi2 compared to that in pure metals is due to the different localization strength of the transition metal and the same reason in the enormous reduction of the Curie temperatures. The electronic and magnetic properties of the ferromagnetic laves-phase GdX2 (X = Fe, Co and Ni) intermetallic compounds were calculated by using an all-electron full-potential linear muffin-tin orbital method (FP-LMTO) within GGA and GGA + U. The so-called GGA + U method is applied to properly treat the Gd-4f electron in the electronic structure calculation. The GGA improves the agreement between experiments and calculations for the lattice constants; however the GGA + U overestimates them, but gives a better representation of the band structure, density of states and magnetic moments compared to GGA alone. The reduction of the Co and Ni magnetic moments in the GdCo2 and GdNi2 compared to that in pure metals is due to the different localization strength of the transition metal and the same reason in the enormous reduction of the Curie temperatures. (en)
Title	Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA U method Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA U method (en)
skos:prefLabel	Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA U method Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA U method (en)
skos:notation	RIV/49777513:23640/14:43921993!RIV15-MSM-23640___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0088)
http://linked.open...iv/cisloPeriodika	květen 2014
http://linked.open...vai/riv/dodaniDat	2015
http://linked.open...aciTvurceVysledku	AL- JAARY, Ali Reshak
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	Západočeská univerzita v Plzni / Nové technologie - výzkumné centrum
http://linked.open...dnocenehoVysledku	14217
http://linked.open...ai/riv/idVysledku	RIV/49777513:23640/14:43921993
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Electronic structure; Structural properties; Magnetic materials (en)
http://linked.open.../riv/klicoveSlovo	Structural properties Electronic structure Magnetic materials
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[BF7C0CAE5613]
http://linked.open...i/riv/nazevZdroje	Computational Materials Science
http://linked.open...in/vavai/riv/obor	BE
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	5 (xsd:int)
http://linked.open...vavai/riv/projekt	Centre of the New Technologies and Materials
http://linked.open...UplatneniVysledku	2014
http://linked.open...v/svazekPeriodika	87
http://linked.open...iv/tvurceVysledku	Rached, D. Benalia, S. Benkhettou, N. Al-Jaary, Ali H. Reshak Zegaou, B.
issn	0927-0256
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1016/j.commatsci.2014.02.005
http://localhost/t...ganizacniJednotka	23640

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