First-principles calculations of a half-metallic ferromagnet zinc blende Zn1_xVxTe

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43925985" target="_blank" >RIV/49777513:23640/15:43925985 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.jmmm.2014.10.070" target="_blank" >http://dx.doi.org/10.1016/j.jmmm.2014.10.070</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.jmmm.2014.10.070" target="_blank" >10.1016/j.jmmm.2014.10.070</a>

Jazyk výsledku

angličtina

Název v původním jazyce

First-principles calculations of a half-metallic ferromagnet zinc blende Zn1_xVxTe

Popis výsledku v původním jazyce

First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermalproperties of zinc blende Zn1-xVxTe for x = 0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW)based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient Approximation (spin-GGA). The structural properties of the Zn1-xVxTe alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C11, C12 and C44 are calculated using numerical first-principles calculations implemented in the WIEN2k package. Ananalysis of the band structures and the densities of states reveals that Zn0.50V0.50Te and Zn0.75V0.25Te exhibit a half-metallic character, while Zn0.25V0.75Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized spli

Název v anglickém jazyce

First-principles calculations of a half-metallic ferromagnet zinc blende Zn1_xVxTe

Popis výsledku anglicky

First-principles calculations have been used to study the structural, elastic, electronic, magnetic and thermalproperties of zinc blende Zn1-xVxTe for x = 0, 0.25, 0.50, 0.75 and 1 using the full-potential linearized augmented plane wave method (FP-LAPW)based on spin-polarized density functional theory (DFT). The electronic exchange-correlation potential is approached using the spin generalized gradient Approximation (spin-GGA). The structural properties of the Zn1-xVxTe alloys (x=0, 0.25, 0.50, 0.75 and 1) are given for the lattice constants and the bulk moduli and their pressure derivatives. The elastic constants C11, C12 and C44 are calculated using numerical first-principles calculations implemented in the WIEN2k package. Ananalysis of the band structures and the densities of states reveals that Zn0.50V0.50Te and Zn0.75V0.25Te exhibit a half-metallic character, while Zn0.25V0.75Te is nearly half-metallic. The band structure calculations are used to estimate the spin-polarized spli

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/LO1402" target="_blank" >LO1402: CENTEM+</a><br>

Návaznosti

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

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Journal of Magnetisms and Magnetic Materials

ISSN

0304-8853

e-ISSN

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Svazek periodika

378

Číslo periodika v rámci svazku

březen 2015

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

9

Strana od-do

41-49

Kód UT WoS článku

000346856100007

EID výsledku v databázi Scopus

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