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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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

Czech name

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Czech description

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Type

J_x - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

CEP classification

BE - Theoretical physics

OECD FORD branch

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Project

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Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2015

Confidentiality

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

Name of the periodical

Indian Journal of Physics

ISSN

0973-1458

e-ISSN

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Volume of the periodical

89

Issue of the periodical within the volume

12

Country of publishing house

IN - INDIA

Number of pages

13

Pages from-to

1251-1263

UT code for WoS article

000368420700004

EID of the result in the Scopus database

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