Gd-Sb 化合物中的半金属、半金属、半导体和金属态,International Journal of Molecular Sciences

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Gd-Sb 化合物中的半金属、半金属、半导体和金属态
International Journal of Molecular Sciences ( IF 4.9 ) Pub Date : 2023-05-15 , DOI: 10.3390/ijms24108778
Semyon T Baidak _{1,

2} , Alexey V Lukoyanov _{1,

2}

Affiliation

Gd 基和 Sb 基金属间化合物的电子结构和能带结构已经使用理论从头算方法进行了探索，解释了 Gd-4f 电子的强电子相关性。由于这些量子材料的拓扑特征，正在积极研究其中一些化合物。在这项工作中，从理论上研究了五种化合物，以证明基于 Gd-Sb 的家族中电子特性的多样性：GdSb、GdNiSb、Gd4Sb3、GdSbS2O 和 GdSb2。GdSb 化合物是一种半金属，沿高对称点Γ-X-W 具有拓扑非对称电子袋，沿L-Γ-X 路径具有空穴袋。我们的计算表明，向系统中添加镍会导致能隙，并且我们获得了 GdNiSb 金属间化合物的间接能隙为 0.38 eV 的半导体。然而，在化学成分 Gd4Sb3 中发现了完全不同的电子结构；该化合物是半金属，仅在少数自旋投影中具有 0.67 eV 的能隙。发现其中含有 S 和 O 的分子 GdSbS2O 化合物是一种具有小间接能隙的半导体。发现GdSb2金属间化合物在电子结构中具有金属态；值得注意的是，GdSb2 的能带结构在高对称点 Γ 和 S 之间的费米能级附近具有类似狄拉克锥的特征，并且这两个狄拉克锥通过自旋轨道耦合分裂。因此，研究几种已报道的和新的 Gd-Sb 化合物的电子和能带结构揭示了各种半金属、半金属、半导体或金属态，以及其中一些的拓扑特征。

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Semimetallic, Half-Metallic, Semiconducting, and Metallic States in Gd-Sb Compounds

The electronic and band structures of the Gd- and Sb-based intermetallic materials have been explored using the theoretical ab initio approach, accounting for strong electron correlations of the Gd-4f electrons. Some of these compounds are being actively investigated because of topological features in these quantum materials. Five compounds were investigated theoretically in this work to demonstrate the variety of electronic properties in the Gd-Sb-based family: GdSb, GdNiSb, Gd4Sb3, GdSbS2O, and GdSb2. The GdSb compound is a semimetal with the topological nonsymmetric electron pocket along the high-symmetry points Γ–X–W, and hole pockets along the L–Γ–X path. Our calculations show that the addition of nickel to the system results in the energy gap, and we obtained a semiconductor with indirect gap of 0.38 eV for the GdNiSb intermetallic compound. However, a quite different electronic structure has been found in the chemical composition Gd4Sb3; this compound is a half-metal with the energy gap of 0.67 eV only in the minority spin projection. The molecular GdSbS2O compound with S and O in it is found to be a semiconductor with a small indirect gap. The GdSb2 intermetallic compound is found to have a metallic state in the electronic structure; remarkably, the band structure of GdSb2 has a Dirac-cone-like feature near the Fermi energy between high-symmetry points Г and S, and these two Dirac cones are split by spin-orbit coupling. Thus, studying the electronic and band structure of several reported and new Gd-Sb compounds revealed a variety of the semimetallic, half-metallic, semiconducting, or metallic states, as well topological features in some of them. The latter can lead to outstanding transport and magnetic properties, such as a large magnetoresistance, which makes Gd-Sb-based materials very promising for applications.

更新日期：2023-05-15

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