Theoretical Study of the Electronic Properties of X2YZ (X = Fe, Co; Y = Zr, Mo; Z = Ge, Sb) Ternary Heusler: Abinitio Study

A. Maafa, H. Rozale, A. Oughilas, A. Boubaça, A. Amar, D. Lucache
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引用次数: 2

Abstract

Abstract In the purpose of exploring new Heusler alloys with different magnetic applications, we have employed first principles calculations method within density functional theory. After checking the structural stability of X2YZ Heusler alloys (X = Fe, Co; Y =Zr, Mo and Z = Ge, Sb), we found that Cu2MnAl type structure is more favorable for most compounds except for X2MoGe and Co2MoSb, were the Hg2CuTi structure is energetically more stable. The trends in magnetic and electronic structures can be predicted by the structure types as well as the different kinds of hybridizations between the constituents. Among the two series only two compounds were identified to be true half metals with potential applications in spintronic devices. While one compound was classified as a nonmagnetic semiconductor with a small band gap. For the rest of materials, we found that the metallic behavior is dominant. These materials show possible interesting features in technical applications as well. The effect of distortion on the magnetic properties of Co2ZrGe and Fe2ZrSb showed that the half metallic character was preserved within a moderate range of volume changes, which makes it possible to grow these materials as thin films with modern techniques.
X2YZ (X = Fe, Co)电子性质的理论研究Y = Zr, Mo;Z = Ge, Sb)三元Heusler: Abinitio研究
摘要为了探索具有不同磁性应用的新型Heusler合金,我们采用了密度泛函理论中的第一性原理计算方法。通过对X2YZ Heusler合金(X = Fe, Co;Y =Zr, Mo和Z = Ge, Sb),我们发现除了X2MoGe和Co2MoSb外,大多数化合物的Cu2MnAl型结构更有利,其中Hg2CuTi结构能量更稳定。磁性和电子结构的变化趋势可以通过结构类型以及组分之间不同类型的杂化来预测。在这两个系列中,只有两个化合物被确定为真正的半金属,在自旋电子器件中有潜在的应用。而一种化合物被归类为具有小带隙的非磁性半导体。对于其他材料,我们发现金属行为占主导地位。这些材料在技术应用中也显示出可能的有趣特性。畸变对Co2ZrGe和Fe2ZrSb磁性能的影响表明,在适度的体积变化范围内保留了半金属性质,这使得用现代技术生长这些材料成为薄膜成为可能。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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