We used the density functional theory (DFT) based on full-potential linearized augmented plane wave (FP-LAPW) method implemented in WIEN2K code, to predict the structural, magnetic, electronic and elastic properties of the full-Heusler alloys Co₂MB (M = V,Mn) and their MB-terminated (001) surfaces behavior. We showed that the studied alloys are more stable in the ferromagnetic order than the non-magnetic order. The calculated spin magnetic moments of Co₂VB and Co₂MnB were in good agreement with Slater-Pauling rule. The bulk of Co₂VB was predicted to be a half-metallic ferromagnet with E_g = 0.63 eV, and the Fermi level lies in the middle of the indirect gap, and the electrons at E_F were fully spin-polarized, unlike to Co₂MnB which behaves as a metal. The half-metallicity of the bulk Co₂VB was destroyed at (001) surface due to the symmetry reduction. The calculated elastic constants showed that compounds are stable and exhibit a ductile behaviour. The Young's modulus 3D representation showed that studied materials display a strong anisotropy.

我们使用基于在 WIEN2K 代码中实现的全电位线性化增强平面波 (FP-LAPW) 方法的密度泛函理论 (DFT) 来预测全赫斯勒合金 Co ₂ MB ( M = V,Mn) 及其以 MB 为末端的 (001) 表面行为。我们表明，所研究的合金在铁磁有序中比在非磁性有序中更稳定。Co ₂ VB 和Co ₂ MnB的计算自旋磁矩与Slater-Pauling 规则非常吻合。预计大部分 Co ₂ VB 是E _g  =  0的半金属铁磁体。63电子伏特，和费米能级在于的间接带隙的中间，并在电子ë _˚F已经完全自旋极化，不像对Co ₂ MNB其表现为金属。由于对称性降低，块体 Co ₂ VB的半金属性在 (001) 表面被破坏。计算出的弹性常数表明化合物是稳定的并表现出延展性。杨氏模量 3D 表示表明所研究的材料显示出很强的各向异性。