Magnetism in the new full-Heusler compound,Zr2CoAl: A first-principles study |
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| Authors: | A Birsan |
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| Institution: | 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 |
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| 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. |
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| Keywords: | Heusler compound Zr2CoAl Half metallic ferromagnet Magnetic properties |
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