Theoretical investigations of electronic structure and magnetism in Zr2CoSn full-Heusler compound

The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. It was shown that the ferromagnetic ordered Hg2CuTi-type crystal structure is energetically the most favorable for this compound. The total magnetic moment is 3 μB/f.u. and follows a typical Slater-Pauling dependence. The half metallicity disappears if the unit cell volume is contracted by more than 5%.