Interplay between Structural, Electronic, and Magnetic Properties in the p0-d Semi-Heusler Compounds: The Case of Li-Based Compounds

IF 2.4 4区 材料科学 Q2 CRYSTALLOGRAPHY Crystals Pub Date : 2024-07-29 DOI:10.3390/cryst14080693
Kemal Özdoğan, Iosif Galanakis
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Abstract

Half-metallic semi-Heusler compounds (also known as half-Heusler compounds) are currently at the forefront of scientific research due to their potential applications in spintronic devices. Unlike other semi-Heuslers, the p0(d0)-d compounds do not appear to crystallize in the typical variant of the C1b structure. We investigate this phenomenon in the p0-d Heusler compounds LiYGa and LiYGe, where Y varies between Ca and Zn, using first-principles ab initio electronic band-structure calculations. We examine the electronic and magnetic properties of these compounds in relation to the three possible C1b structures. Notably, LiVGa, LiVGe, LiMnGa, and LiCrGe are half-metallic ferromagnets across all three variations of the C1b lattice structure. Our findings will serve as a foundation for future experimental studies on these compounds.
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p0-d 半休斯勒化合物的结构、电子和磁性之间的相互作用:锂基化合物案例
半金属半海斯勒化合物(又称半海斯勒化合物)因其在自旋电子器件中的潜在应用,目前正处于科学研究的前沿。与其他半海斯勒化合物不同,p0(d0)-d 化合物似乎不会以 C1b 结构的典型变体形式结晶。我们利用第一原理 ab initio 电子能带结构计算,研究了 p0-d Heusler 化合物 LiYGa 和 LiYGe(其中 Y 在 Ca 和 Zn 之间变化)中的这一现象。我们研究了这些化合物与三种可能的 C1b 结构相关的电子和磁性能。值得注意的是,在 C1b 晶格结构的所有三种变化中,LiVGa、LiVGe、LiMnGa 和 LiCrGe 都是半金属铁磁体。我们的发现将为今后对这些化合物的实验研究奠定基础。
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来源期刊
Crystals
Crystals CRYSTALLOGRAPHYMATERIALS SCIENCE, MULTIDIS-MATERIALS SCIENCE, MULTIDISCIPLINARY
CiteScore
4.20
自引率
11.10%
发文量
1527
审稿时长
16.12 days
期刊介绍: Crystals (ISSN 2073-4352) is an open access journal that covers all aspects of crystalline material research. Crystals can act as a reference, and as a publication resource, to the community. It publishes reviews, regular research articles, and short communications. Our aim is to encourage scientists to publish their experimental and theoretical results in as much detail as possible. Therefore, there is no restriction on article length. Full experimental details must be provided to enable the results to be reproduced. Crystals provides a  forum for the advancement of our understanding of the nucleation, growth, processing, and characterization of crystalline materials. Their mechanical, chemical, electronic, magnetic, and optical properties, and their diverse applications, are all considered to be of importance.
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