Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F14%3A43922730" target="_blank" >RIV/49777513:23640/14:43922730 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jallcom.2014.07.146" target="_blank" >http://dx.doi.org/10.1016/j.jallcom.2014.07.146</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jallcom.2014.07.146" target="_blank" >10.1016/j.jallcom.2014.07.146</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds

Popis výsledku v původním jazyce

Intermetallic RMn2Ge2 ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn2Ge2 (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analy

Název v anglickém jazyce

Ab initio study of the structural, electronic, elastic and thermal properties of RMn2Ge2 (R = Ca, Nd and Y) intermetallic compounds

Popis výsledku anglicky

Intermetallic RMn2Ge2 ternary compounds have attracted considerable attention from researchers in recent years because they show strong indications for novel magnetic characteristics and they have the potential to reveal the mechanism of superlattices. The study of the paramagnetic, ferromagnetic and antiferromagnetic phases affirms the strong dependence to the distance between atomic species in these compounds. In this study, we investigated the structural, elastic, electronic and thermodynamic properties of the intermetallic RMn2Ge2 (R = Ca, Nd and Y) compounds. To carry out this study, we used the full potential (FP) linearized (L) augmented plane wave plus local orbitals (APW + lo), a scheme of calculations developed within the frame work of density functional theory (DFT). To incorporate the exchange correlation (XC) energy and corresponding potential into the total energy calculations, local density approximation (LDA) parameterized by Perdew and Wang is taken into account. Analy

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

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2014

Kód důvěrnosti údajů

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

Název periodika

Journal of Alloys and Compounds

ISSN

0925-8388

e-ISSN

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Svazek periodika

616

Číslo periodika v rámci svazku

prosinec 2014

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

8

Strana od-do

475-482

Kód UT WoS článku

000342654000072

EID výsledku v databázi Scopus

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