Half-metallic ferromagnetism in Be1_xVxTe alloys: an Ab-initio study

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F49777513%3A23640%2F15%3A43928014" target="_blank" >RIV/49777513:23640/15:43928014 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1007/s12648-015-0696-6" target="_blank" >http://dx.doi.org/10.1007/s12648-015-0696-6</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1007/s12648-015-0696-6" target="_blank" >10.1007/s12648-015-0696-6</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Half-metallic ferromagnetism in Be1_xVxTe alloys: an Ab-initio study

Popis výsledku v původním jazyce

First-principles calculations of the structural, elastic, electronic, magnetic and thermodynamic properties of zinc blende Be1-xVxTe alloys (x = 0, 0.25, 0.50, 0.75 and 1) based on spin-polarized density functional theory are performed using full-potential augmented plane wave method, within the spin generalized gradient approximation for the exchange-correlation potential. The equilibrium structural parameters such as lattice constant (a0), bulk modulus (B0) and first pressure derivative of bulk modulus (B0) are optimized for all alloys. The elastic constants C11, C12, C44 and anisotropy coefficients are also estimated. The calculations of the band structure and the density of states demonstrate that all Be1-xVxTe (x = 0.25, 0.50, 0.75 and 1) alloys are complete half-metals. The investigation of the band structure and the density of states demonstrate that Be0.75V0.25Te alloy is entirely half-metal, whereas Be0.50V0.50Te and Be0.25V0.75Te alloys are nearly half-metal. The estimation o

Název v anglickém jazyce

Half-metallic ferromagnetism in Be1_xVxTe alloys: an Ab-initio study

Popis výsledku anglicky

First-principles calculations of the structural, elastic, electronic, magnetic and thermodynamic properties of zinc blende Be1-xVxTe alloys (x = 0, 0.25, 0.50, 0.75 and 1) based on spin-polarized density functional theory are performed using full-potential augmented plane wave method, within the spin generalized gradient approximation for the exchange-correlation potential. The equilibrium structural parameters such as lattice constant (a0), bulk modulus (B0) and first pressure derivative of bulk modulus (B0) are optimized for all alloys. The elastic constants C11, C12, C44 and anisotropy coefficients are also estimated. The calculations of the band structure and the density of states demonstrate that all Be1-xVxTe (x = 0.25, 0.50, 0.75 and 1) alloys are complete half-metals. The investigation of the band structure and the density of states demonstrate that Be0.75V0.25Te alloy is entirely half-metal, whereas Be0.50V0.50Te and Be0.25V0.75Te alloys are nearly half-metal. The estimation o

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

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Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Indian Journal of Physics

ISSN

0973-1458

e-ISSN

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Svazek periodika

89

Číslo periodika v rámci svazku

12

Stát vydavatele periodika

IN - Indická republika

Počet stran výsledku

13

Strana od-do

1251-1263

Kód UT WoS článku

000368420700004

EID výsledku v databázi Scopus

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