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First-principles calculations to investigate structural, magnetic, electronic and elastic properties of full-Heusler alloys Co2MB (M=V, Mn)
Solid State Communications ( IF 2.1 ) Pub Date : 2021-07-08 , DOI: 10.1016/j.ssc.2021.114426
A. Cheriet 1 , S. Khenchoul 2 , L. Aissani 3 , B. Lagoun 4 , M. Zaabat 3 , A. Alhussein 5
Affiliation  

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 Eg = 0.63 eV, and the Fermi level lies in the middle of the indirect gap, and the electrons at EF 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.



中文翻译:

研究全赫斯勒合金 Co 2 MB (M=V, Mn) 的结构、磁性、电子和弹性特性的第一性原理计算

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。

更新日期:2021-07-18
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