标题： 应变半赫斯勒的铰链电子结构 显示英文标题

标题： Hinge electronic structure of strained half-Heuslers

摘要： 半赫斯勒化合物是一类在研究独特电子态方面具有巨大潜力的材料。 在本工作中，我们从第一性原理出发，研究了通过中等单轴应变可调节的密切相关的拓扑相中铰链模式的可能性。 我们考虑了两种化合物：LiSbZn 和 LiBiZn。 虽然 LiSbZn 具有拓扑平凡的能带结构，但 Bi 更大的自旋-轨道耦合导致 LiBiZn 中出现能带反转。 我们预测在两种情况下都存在拓扑平凡的铰链态。 铰链模式同时受到晶体终止和体拓扑相变的影响，尽管是间接的：当存在时，拓扑表面模式与铰链态杂交并掩盖其可见性。 因此，我们发现当材料中没有能带反转时，最明显的铰链模式出现。 我们的工作突显了半赫斯勒化合物中表面模式和铰链模式之间的相互作用和竞争，并可能有助于指导这些材料中稳健边界特征的实验搜索。 显示英文摘要

摘要： Half-Heusler compounds are a class of materials with great potential for the study of distinct electronic states. In this work, we investigate, from first-principles, the possibility of hinge modes in closely related topological phases that are tunable by moderate uni-axial strain. We consider two compounds: LiSbZn and LiBiZn. While LiSbZn has a topologically trivial band structure, the larger spin-orbit coupling of Bi causes a band inversion in LiBiZn. We predict the existence of topologically trivial hinge states in both cases. The hinge modes are affected by both the crystal termination, and the bulk topological phase transitions, albeit indirectly: when present, topological surface modes hybridize with the hinge states and obscure their visibility. Thus, we find that the most visible hinge modes occur when no band inversions are present in the material. Our work highlights the interplay and competition between surface and hinge modes in half-Heuslers, and may help guide the experimental search for robust boundary signatures in these materials