Electronic Structure and Magnetic Properties of the (111), (110), and (001) Surfaces for the Full Heusler Alloy Zr2VGa

Abstract

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.