Abstract We reported a new atomic site preference occupation for Vanadium-based X2YZ full Heusler alloys. It tells that alloys with less 24 valence electrons form the L21-type structure, while others form the XA-type structure. This fact means that the site preference rule for Vanadium-based alloys depends on the total number of valence electrons instead of the electropositive between X and Y atoms. The magnetic moments of XA-type alloys follow the Slater-Pauling rules, with two forms, Mt = NV − 24 and Mt = NV − 18 corresponding to different origins of the band gaps. XA-type V2YZ (Y = Cr, Mn and Fe; Z = Ga, Ge and As), V2CoGa, V2CoGe and V2NiGa alloys have half-metallic property. L21-type V2YZ (Y = Cu and Zn; Z = Ga, Ge and As) alloys show no spin polarization and no half-metallic property due to the structural symmetry and the non-magnetism of copper and zinc atoms.

中文翻译：

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半金属钒基全赫斯勒合金的位点偏好、磁性和电子特性

摘要 我们报道了钒基 X2YZ 全赫斯勒合金的一种新的原子位点偏好占据。它表明具有较少 24 个价电子的合金形成 L21 型结构，而其他合金形成 XA 型结构。这一事实意味着钒基合金的位点偏好规则取决于价电子的总数，而不是 X 和 Y 原子之间的正电性。XA 型合金的磁矩遵循 Slater-Pauling 规则，有两种形式，Mt = NV - 24 和 Mt = NV - 18 对应于不同的带隙起源。XA 型 V2YZ（Y = Cr、Mn 和 Fe；Z = Ga、Ge 和 As）、V2CoGa、V2CoGe 和 V2NiGa 合金具有半金属特性。L21 型 V2YZ（Y = Cu 和 Zn；Z = Ga，