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Magnetism in the new full-Heusler compound,Zr2CoAl: A first-principles study
Authors:A. Birsan
Affiliation:1. National Institute of Materials Physics, Atomistilor Str, No. 105 bis PO Box MG.7, 077125 Magurele, Romania;2. University of Bucharest, Faculty of Physics, Atomistilor Str., No. 105 PO Box MG-11, 077125 Magurele, Romania
Abstract:The electronic structure and magnetic properties of Zr2CoAl 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 (Hg2CuTi-type structure). The energy band gap, localized in minority spin channel is 0.48 eV at equilibrium lattice parameter, 6.54 Å. The total magnetic moment calculated, equal to 2 μB/f.u., is an integral, in agreement with the Slater-Pauling curve for full-Heusler alloys.
Keywords:Heusler compound   Zr2CoAl   Half metallic ferromagnet   Magnetic properties
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