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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BE - Teoretická fyzika

OECD FORD obor

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Projekt

<a href="/cs/project/ED2.1.00%2F03.0088" target="_blank" >ED2.1.00/03.0088: Centrum nových technologií a materiálů (CENTEM)</a><br>

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2014

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Computational Materials Science

ISSN

0927-0256

e-ISSN

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Svazek periodika

87

Číslo periodika v rámci svazku

květen 2014

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

172-177

Kód UT WoS článku

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EID výsledku v databázi Scopus

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