화학공학소재연구정보센터
Current Applied Physics, Vol.14, No.11, 1434-1436, 2014
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 angstrom. The total magnetic moment calculated, equal to 2 mu(B)/f.u., is an integral, in agreement with the Slater-Pauling curve for full-Heusler alloys. (C) 2014 Elsevier B.V. All rights reserved.