Abstract

Herein, we have investigated the structural, mechanical, magneto-electronic and thermoelectric properties of Vanadium-based Heusler alloy \(\hbox {V}_{\mathrm {2}}\hbox {FeGe}\) via the full-potential linearized augmented plane wave (FP-LAPW) method. The calculated equilibrium ground states of properties reveal that the compound favor the XA-type configuration with a ferromagnetic state. Due to the strong d-electron correlations, we have used the GGA\(+\)U approach to improve the magneto-electronic properties. The magneto-electronic calculation shows a half-metallic behavior with an integer magnetic moment and large band gap in majority spin channel. The calculated elastic properties show that the compound satisfied the criteria stability and the elastic moduli indicated that the studied compound was ductile and anisotropic material. Finally, the thermoelectric responses were computed to explore the potential of this compound and their analysis results are discussed in detail.

Graphic abstract

中文翻译：

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高自旋极化V基Heusler合金在高温下的半金属行为：DFT计算

摘要

在这里，我们已经通过全电势线性化研究了钒基Heusler合金\（\ hbox {V} _ {\ mathrm {2}} \ hbox {FeGe} \）的结构，机械，磁电子和热电性质增强平面波（FP-LAPW）方法。计算出的特性平衡基态表明该化合物偏爱具有铁磁态的XA型构型。由于强大的d电子相关性，我们使用了GGA \（+ \）用U法改善磁电性能。磁电子计算显示出半金属行为，其磁矩为整数，多数自旋通道中带隙较大。计算的弹性性能表明该化合物满足标准稳定性，弹性模量表明所研究的化合物是易延展和各向异性的材料。最后，计算了热电响应以探索该化合物的潜力，并详细讨论了其分析结果。

图形摘要