Heusler 合金中三重退格费米子的拓扑特征:一项 ab initio 研究。

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
Bhautik R Dhori, Aritri Mohanta, Prafulla K Jha
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引用次数: 0

摘要

三退化结点(TP)费米子缺乏基本粒子对应物,理论上被认为是受不同空间群对称性而非洛伦兹不变性约束的特定带交叉点附近的准粒子激发。在此,我们基于第一性原理计算和对称性分析,证明了海斯勒合金中存在 TP 费米子。此外,我们还预测这些 Heusler 合金具有动态稳定性,在 F-43m 空间群中沿着四个不同的 C3 轴显示出 TP 费米子。我们发现,由于三重旋转对称性和时间反转对称性的共存,α-LiCaPdSb 在 (111) 和 (001) 晶面上具有奇特的费米弧和表面态。更有趣的是,适度的拉伸应变可使费米子沿Γ-L 高对称线的距离增加 21.10%,从而产生可测量的费米弧。此外,我们还通过在不同的 Wyckoff 位置上放置过渡金属原子来改变化学环境,从而研究了 β-LiCaPdSb 中的非三维拓扑绝缘体相。β-LiCaPdSb具有半金属性质,通过打破立方对称性,它实现了从半金属到非三维拓扑绝缘体的转变。此外,我们还首次在应变条件下研究了稀土 LaPtBi 半赫斯勒合金,发现了与 TP 费米子相相关的多能带反转。观察到的多能带反转完全不受自旋轨道耦合的影响。我们发现,LaPtBi化合物含有TP费米子,而TP费米子与ℤ2拓扑不变量有关。值得注意的是,通过明显的带交叉和多带反转,我们指出了 LaPtBi 显示丰富拓扑相图的可能性。我们的工作为通过角度分辨光发射光谱或扫描隧穿光谱进行实验检测和实际自旋电子应用提供了一个原型材料平台。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Topological signatures of triply degenerate fermions in Heusler alloys: anab initiostudy.

Triply degenerate nodal point (TP) fermions, lacking elementary particle counterparts, have been theoretically anticipated as quasiparticle excitations near specific band crossing points constrained by distinct space-group symmetries instead of Lorentz invariance. Here, based onfirst-principlescalculations and symmetry analysis, we demonstrate the presence of TP fermions in Heusler alloys. Furthermore, we predict that these Heusler alloys are dynamically stable, exhibiting TP fermions along four distinctC3axes in the F-43m space group. We show thatα-LiCaPdSb harbours peculiar Fermi arcs and surface states on the (111) and (001) crystal facets, owing to the coexistence of threefold rotational and time reversal symmetry. More interestingly, a modest tensile strain can increase the distance of fermions along the Γ-Lhigh symmetric line by as much as 21.10%, which give rise to measurable Fermi arcs. Furthermore, we investigate non-trivial topological insulator phase inβ-LiCaPdSb, by changing the chemical environment through placing transition metal atoms at various Wyckoff positions. Theβ-LiCaPdSb harbour a semi-metallic nature, and by breaking cubic symmetry, it undergoes a transition from semi-metal to a non-trivial topological insulator. In addition, for the first time, rare-earth LaPtBi half-Heusler alloy is examined under strain to uncover multiple band inversions associated with the TP fermionic phase. The observed multiple band inversion is entirely unaffected by spin-orbit coupling. We show that the LaPtBi compound hosts TP fermions, which are linked to aZ2topological invariant. Remarkably, with clear band crossings and multiple band inversion, we point out the possibilities of the LaPtBi for displaying a rich topological phase diagram. Our work provides a prototype material platform for experimental detection through angle-resolved photoemission spectroscopy or scanning tunnelling spectroscopy and practical spintronic applications.

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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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