The half-metallic properties of bulk and the (111), (110) and (001) surfaces for the full Heusler alloy Zr2VIn

Abstract

Spin polarization and half metallicity are the basic properties of spin electronics devices. The electronic and magnetic characteristics of the CuHg2Ti-kind structure Zr2VIn full Heusler alloy in the bulk and (111), (001) and (110) surfaces are explored using the first-principles investigation based on the density functional theory. The results show that the bulk Zr2VIn alloy achieves a ferromagnetic half-metallic characteristic with an energy gap of 0.3 eV, while the half-metallic characteristic is destroyed at all surfaces. It is noted that this compound shows 100% spin polarization at the Fermi level in the spin-up channel. The current communication also reveals that a total magnetic moment of the Zr2VIn alloy is equal to 2μB. The atomic relaxation of (111), (001) and (110) surfaces of the Zr2VIn compound are also discussed. The Zr(2) atom at (001) surface exhibits the highest spin polarization of 87.79%, a matter that opens the way for several applications related to designing a giant magnetic resistance.