First-Principles Study on Half-Metallic Full-Heusler Compound Mn2ZnSi

By first-principle calculation, the electronic structure and magnetic properties of the Mn2ZnSi full-Heusler alloy with CuHg2Ti-type structure are investigated. Calculations show that Mn2ZnSi compound presents half-metallic ferrimagnetic properties under the equilibrium lattice constant. The influence of spin-orbit interaction for the magnetic moments is investigated. The result shows spin-orbit interaction has little influence on magnetic moment. The bulk modulus of Mn2ZnSi obtained by a fit of the Murnaghan equation of state is 134.3 GPa, which is more compressible than some other Heusler alloys. At the pressure range of 0 to 17.7 GPa, Mn2ZnSi presents half-metallic character. Mn2ZnSi would be a promising material for future spintronic applications.