Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA U method
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43921993" target="_blank" >RIV/49777513:23640/14:43921993 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1016/j.commatsci.2014.02.005" target="_blank" >http://dx.doi.org/10.1016/j.commatsci.2014.02.005</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.commatsci.2014.02.005" target="_blank" >10.1016/j.commatsci.2014.02.005</a>
Alternative languages
Result language
angličtina
Original language name
Electronic structure of GdX2 (X = Fe, Co and Ni) intermetallic compounds studied by the GGA U method
Original language 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 abetter 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.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BE - Theoretical physics
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centre of the New Technologies and Materials</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2014
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational Materials Science
ISSN
0927-0256
e-ISSN
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Volume of the periodical
87
Issue of the periodical within the volume
květen 2014
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
172-177
UT code for WoS article
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EID of the result in the Scopus database
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