Magnetism in the new full-Heusler compound, Zr2CoAl: A first-principles study

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.