Three new Ag-based full-Heusler alloys: Ag2TiGa, Ag2VGa, and Ag2TiTl

Qun Wei , Rui Zhang , Meiguang Zhang , Yun Zhang , Linghang Cao , Junqin Zhang
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Abstract

There are various new structures with superior performance for Heusler alloy materials that are widely used in spintronic materials, thermoelectric materials, and other fields. In this study, three new Ag-based full-Heusler alloys (Ag2TiGa, Ag2VGa, and Ag2TiTl) are proposed. The stability, mechanical properties, and electronic properties of these three new Ag-based Heusler alloys were studied using first-principles calculations. The results showed that the compression resistance, shear resistance, stiffness, and elastic anisotropy of Ag2VGa were greater than those of Ag2TiGa and Ag2TiTl, whereas the ductility of Ag2TiGa and Ag2TiTl was better than that of Ag2VGa. The spin density of states of Ag2VGa has evident spin splitting near the Fermi level, and the total magnetic moment of the Ag2VGa structure is 2.28 µB, which indicates that Ag2VGa is magnetic. These studies enrich research on Ag-based Heusler alloys and provide theoretical references for subsequent theoretical and experimental research.

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三种新的ag基全heusler合金:Ag2TiGa, Ag2VGa和Ag2TiTl
Heusler合金材料有各种性能优越的新结构,广泛应用于自旋电子材料、热电材料等领域。在这项研究中,提出了三种新的ag基全heusler合金(Ag2TiGa, Ag2VGa和Ag2TiTl)。采用第一性原理计算方法研究了这三种新型ag基Heusler合金的稳定性、力学性能和电子性能。结果表明,Ag2VGa的抗压性、抗剪性、刚度和弹性各向异性均大于Ag2TiGa和Ag2TiTl,而Ag2TiGa和Ag2TiTl的延展性优于Ag2VGa。Ag2VGa的态自旋密度在费米能级附近有明显的自旋分裂,Ag2VGa结构的总磁矩为2.28µB,表明Ag2VGa具有磁性。这些研究丰富了ag基Heusler合金的研究,为后续的理论和实验研究提供了理论参考。
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