Electronic structures and magnetism in the Li2AgSb-type Heusler alloys, Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, Sb): A first-principles study

The electronic and magnetic properties of Zr(2)CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, and Sb) alloys with a Li2AgSb-type structure were investigated systematically using the first-principle calculations. Zr(2)CoZ (Z=Al, Ga, In, Si, Ge, Sn, and Pb) alloys are predicted to be half-metallic ferromagnets at their equilibrium lattice constants. The Zr2Co-based alloys have M-t (the total magnetic moment per unit cell) and Z(t) (the valence concentration) values following Slater-Pauling rule of M-t=Z(t)-18. The effects of lattice constants on the electronic and the magnetic properties are discussed in detail. Moreover, all the alloys investigated in this paper have a negative formation energy, which implies that they are thermodynamically stable. (C) 2015 Elsevier B.V. All rights reserved.