First-principles study on magnetism and half-metallicity in bulk and various (001) surfaces of Heusler alloy Zr2VSn with Hg2CuTi-type structure

Structural, electronic and magnetic properties in the bulk and five different (001) surfaces (ZrV-, ZrSn-, W-, ZrZr- and SnSn-terminations) of Zr2VSn Heusler alloy with Hg2CuTi-type structure are studied by using first -principles calculations based on density -functional theory. The bulk Zr2VSn Heusler alloy is ferrimagnetic half-metallicity with equilibrium lattice constant 6.815 angstrom and total magnetic moment -1.000 mu(B)/f.u., following the Slater-Pauling rule mu(t) = Z(t) - 18. The atoms on different surface layers exhibit different displacements, electronic and magnetic properties. All five (001) surfaces lose the halfmetallicity and are not usable in spintronics devices. (C) 2016 Elsevier B.V. All rights reserved.