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 2μ_B. 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.

自旋极化和半金属性是自旋电子器件的基本特性。使用基于密度泛函理论的第一性原理研究了CuHg ₂ Ti类结构Zr ₂ VIn全Heusler合金在体和（111），（001）和（110）表面中的电子和磁性特征。结果表明，大块的Zr ₂ VIn合金具有能隙为0.3 eV的铁磁半金属特性，而半金属特性在所有表面均被破坏。注意，该化合物在上旋通道中的费米能级显示100％的自旋极化。电流通信还显示Zr ₂ VIn合金的总磁矩等于2μ_乙。还讨论了Zr ₂ VIn化合物的（111），（001）和（110）表面的原子弛豫。（001）表面的Zr（2）原子表现出最高的自旋极化度，为87.79％，这为与设计巨大的磁阻有关的多种应用打开了道路。