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Electronic structure and hinge states of strained half-Heusler compounds LiSbZn and LiBiZn

Sanjib Kumar Das1,2,3, Ion Cosma Fulga1, Rakshanda Dhawan4, Hem C. Kandpal4, Jeroen van den Brink5,6, and Jorge I. Facio7,8,5

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Phys. Rev. B 112, 125132 – Published 15 September, 2025

DOI: https://doi.org/10.1103/fjjh-r9mb

Abstract

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 uniaxial 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.

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Outline

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Phys. Rev. B 112, 125132– Published 15 September, 2025
  • Received 28 April 2025
  • Revised 26 August 2025
  • Accepted 29 August 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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