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In this paper, the electronic and magnetic properties of the Zr2VGa (111), (001), and (110) surfaces are studied via the first-principles calculations based on the density-functional theory. The calculations indicate that the Zr2VGa full-Heusler alloy displays a half-metallic behavior with a total spin magnetic moment of 2.0 μB at the equilibrium lattice parameter of 6.657 Ǻ. The energy band gap is 0.28 eV at the Fermi level. A weak relaxation at the terminations of the (111) and (001) surfaces is obtained which means that the terminations are stable. However, the stronger relaxations are at the terminations of the (110) surface. Examining the electronic density of states, the half-metallicity is determined which was verified in the bulk Zr2VGa and it is destroyed at the (111), (001) and (110) surfaces. Furthermore, it is discovered that the atomic spin magnetic moments at the Zr(2)Ga-terminated (001) surface is decreased compared to those of the bulk Zr2VGa, while the magnetic moments are increased at the Zr(1) and V-terminated (111) surfaces. [ABSTRACT FROM AUTHOR]

Spin polarization and half metallicity are the basic properties of spin electronics devices. The electronic and magnetic characteristics of the CuHg 2 Ti-kind structure Zr 2 VIn 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 Zr 2 VIn 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 Zr 2 VIn alloy is equal to 2μ B. The atomic relaxation of (111), (001) and (110) surfaces of the Zr 2 VIn 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. • The half-metallic property ruin at surfaces. • The Zr2 atom at 001 surface shows the highest spin polarization. • The magnetic moment refers a decreasing at the Zr-terminated surfaces. [ABSTRACT FROM AUTHOR]