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

• Zr2VSnZr2VSn are antiferromagnetic half-metallicity with equilibrium lattice constant 6.815 Å.
• Total magnetic moment is −1.000 μB/f.u.μB/f.u., following the Slater-Pauling rule μt=Zt−18μt=Zt−18.
• The half-metallicity which can be observed in bulk is destroyed in five terminations.
• The high spin polarization 75% is observed in ZrSn-termination.

Structural, electronic and magnetic properties in the bulk and five different (001) surfaces (ZrV-, ZrSn-, VV-, ZrZr- and SnSn-terminations) of Zr2VSnZr2VSn Heusler alloy with Hg2CuTiHg2CuTi-type structure are studied by using first-principles calculations based on density-functional theory. The bulk Zr2VSnZr2VSn Heusler alloy is ferrimagnetic half-metallicity with equilibrium lattice constant 6.815 Å and total magnetic moment −1.000 μB/f.u.μB/f.u., following the Slater-Pauling rule μt=Zt−18μt=Zt−18. The atoms on different surface layers exhibit different displacements, electronic and magnetic properties. All five (001) surfaces lose the half-metallicity and are not usable in spintronics devices.