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

• We studied the electronic and magnetic properties of Zr2CoZ alloys.
• Zr2CoZ alloys are HM ferromagnets in Li2AgSb-type structure.
• Zr2CoZ alloys retain a high spin polarization in a wide range of lattice distortions.
• Zr2CoZ alloys follow the Slater–Pauling rule Mt=Zt−18.

The electronic and magnetic properties of Zr2CoZ (Z=Al, Ga, In, Si, Ge, Sn, Pb, and Sb) alloys with a Li2AgSb-type structure were investigated systematically using the first-principle calculations. Zr2CoZ (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 Mt (the total magnetic moment per unit cell) and Zt (the valence concentration) values following Slater–Pauling rule of Mt=Zt−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.