改性 Ti2MnAl 化合物 - Ti2Fe0.5Cr0.5Al 和 Ti2MnAl0.5In0.5 的结构和物理性质

IF 3.4 3区化学 Q2 CHEMISTRY, INORGANIC & NUCLEAR

Solid State Sciences Pub Date : 2024-10-10 DOI:10.1016/j.solidstatesciences.2024.107720

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引用次数: 0

摘要

人们认为 Ti2MnAl 是无自旋间隙半导体（SGS）材料，但这种状态只有在 Heusler 结构的倒置变体中才能实现。这种特殊结构在正常条件下无法实现，然而，早先的报告表明，用 In 或 Sn 替代 Al 应该可以实现。这就是本文研究 Ti2MnAl0.5In0.5 合金的结构和物理性质的动机。我们还研究了等电子的 Ti2Fe0.5Cr0.5Al 材料，因为众所周知，Heusler 化合物的性质与价电子数密切相关。我们报告了一项实验和理论相结合的研究，我们合成了取代变体，并测量了它们的衍射图样。此外，我们还使用多种方法进行了 ab initio 计算，以研究由此产生的化合物的稳定性。我们还研究了相干势近似法中无序的影响。此外，我们还讨论了实验 XPS（X 射线光发射光谱）光谱、磁感应强度和电阻率。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Structure and physical properties of modified Ti2MnAl compound – Ti2Fe0.5Cr0.5Al and Ti2MnAl0.5In0.5 case

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Structure and physical properties of modified Ti2MnAl compound – Ti2Fe0.5Cr0.5Al and Ti2MnAl0.5In0.5 case

Ti₂MnAl was believed to be Spin Gapless Semiconducting (SGS) material, but this state can be achieved only in an inverted variant of Heusler structure. This specific structure is not realized under normal conditions, however, earlier reports suggest that substituting Al by In or Sn should make it possible. This was the motivation for studying the structural and physical properties of Ti₂MnAl_0.5In_0.5 alloy in this paper. We also studied isoelectronic Ti₂Fe_0.5Cr_0.5Al material, as it is well known that properties of Heusler compounds strongly depend on the valence electron count. We report a combined experimental and theoretical study, where we synthesized substituted variants and measured their diffraction patterns. Additionally we performed ab initio calculations using several methods to study the stability of the resulting compounds. We also examined the impact of disorder within Coherent Potential Approximation. Experimental XPS (X-ray Photoemission Spectroscopy) spectra, magnetic susceptibility and electrical resistivity are also discussed.

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来源期刊

Solid State Sciences 化学-无机化学与核化学

CiteScore

6.60

自引率

2.90%

发文量

214

审稿时长

27 days

期刊介绍： Solid State Sciences is the journal for researchers from the broad solid state chemistry and physics community. It publishes key articles on all aspects of solid state synthesis, structure-property relationships, theory and functionalities, in relation with experiments. Key topics for stand-alone papers and special issues: -Novel ways of synthesis, inorganic functional materials, including porous and glassy materials, hybrid organic-inorganic compounds and nanomaterials -Physical properties, emphasizing but not limited to the electrical, magnetical and optical features -Materials related to information technology and energy and environmental sciences. The journal publishes feature articles from experts in the field upon invitation. Solid State Sciences - your gateway to energy-related materials.