DFT-based investigation of the structural, magnetic, electronic, half-metallicity and elastic properties in the all-d heusler compounds: the case of $$\hbox {Co}_{\mathrm {2}}\hbox {VZn}$$ Co 2 VZn and CoVZn,The European Physical Journal B

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DFT-based investigation of the structural, magnetic, electronic, half-metallicity and elastic properties in the all-d heusler compounds: the case of $$\hbox {Co}_{\mathrm {2}}\hbox {VZn}$$ Co 2 VZn and CoVZn
The European Physical Journal B ( IF 1.6 ) Pub Date : 2021-05-31 , DOI: 10.1140/epjb/s10051-021-00124-9
Sabrina Nia , Salah Khenchoul , Ibn Khaldoun Lefkaier , Brahim Lagoun

Abstract

The aim of this work is to predict some physical properties of the new type of Heusler alloys. We perform an ab-initio calculation to determine the structural, electronic, elastic properties of the full-Heusler $\hbox {Co}_{\mathrm {2}}\hbox {VZn}$ and the half-Heusler CoVZn alloys. The calculations are based on the full-potential linearized augmented plane wave (FP-LAPW) method implemented in WIEN2k code, adopting three different exchange potentials. Based on the WC-GGA$+$U approximation, we showed that the studied alloys are ferromagnetic materials. The calculation results of electronic properties obtained by mBJ-LDA shows that the $\hbox {Co}_{\mathrm {2}}\hbox {VZn}$ compound is a half-metal with a magnetic moment obeys the Slater Pauling rule. This result represents a genuine distinction compared to the all-d Heusler compounds studied in the available literature. Furthermore, the calculations using the WC-GGA$+$U confirm the mechanical stability of both materials. The Young’s modulus E exhibits a strong anisotropy in the monocrystalline state.

Graphic Abstract

Investigation of the physical properties of Heulser alloys $\hbox {Co}_{\mathrm {2}}$VZn and CoVZn as candidates for spintronic applications

中文翻译：

基于 DFT 的全 d heusler 化合物结构、磁性、电子、半金属性和弹性性质的研究：$$\hbox {Co}_{\mathrm {2}}\hbox {VZn}$ 的情况$ Co 2 VZn 和 CoVZn

摘要

这项工作的目的是预测新型 Heusler 合金的一些物理特性。我们执行 ab-initio 计算来确定全 Heusler $\hbox {Co}_{\mathrm {2}}\hbox {VZn}$和半 Heusler CoVZn 合金的结构、电子、弹性特性. 计算基于在 WIEN2k 代码中实现的全电位线性化增强平面波 (FP-LAPW) 方法，采用三种不同的交换电位。基于WC-GGA $+$ U 近似，我们表明所研究的合金是铁磁材料。mBJ-LDA得到的电子性质计算结果表明$\hbox {Co}_{\mathrm {2}}\hbox {VZn}$化合物是具有磁矩的半金属，符合 Slater Pauling 规则。与现有文献中研究的全 d Heusler 化合物相比，该结果代表了真正的区别。此外，使用 WC-GGA $+$ U 的计算证实了两种材料的机械稳定性。杨氏模量 E 在单晶状态下表现出很强的各向异性。