Magnetism in the new full-Heusler compound, Zr sub(2)CoAl: A first-principles study

The electronic structure and magnetic properties of Zr sub(2)CoAl bulk material were investigated within the Density Functional Theory (DFT) framework. The material, basically a complete spin polarized half-metallic ferromagnet in the ground state, crystallizes in the ordered full-Heusler inverse st...

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Bibliographic Details
Published inCurrent applied physics Vol. 14; no. 11; pp. 1434 - 1436
Main Author Birsan, A
Format Journal Article
LanguageEnglish
Published 01.11.2014
Subjects
Alloys
Channels
Density functional theory
Energy bands
Inverse
Lattice parameters
Magnetic properties
Mathematical analysis
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Summary:The electronic structure and magnetic properties of Zr sub(2)CoAl bulk material were investigated within the Density Functional Theory (DFT) framework. The material, basically a complete spin polarized half-metallic ferromagnet in the ground state, crystallizes in the ordered full-Heusler inverse structure (Hg sub(2)CuTi-type structure). The energy band gap, localized in minority spin channel is 0.48 eV at equilibrium lattice parameter, 6.54 Aa. The total magnetic moment calculated, equal to 2 mu sub(B)/f.u., is an integral, in agreement with the Slater-Pauling curve for full-Heusler alloys.
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ISSN:1567-1739
DOI:10.1016/j.cap.2014.08.009