First-principles studies of fermiology in topological phases of bulk ZrTe${}_5$

Abstract

Topological insulators have been studied intensively over the last decades. Among these materials, three-dimensional (3D) zirconium pentatelluride (ZrTe${}_5$) stands out as one of the most intriguing for both theoretical and experimental studies because of its diverse range of distinct topological phases. In this work, we employ density functional theory to study the electronic structure and quantum oscillations exhibited by various topological phases of 3D bulk ZrTe${}_5$. We have discovered that by analyzing combined patterns in band structures, Fermi surfaces, and Shubnikov-de Haas (SdH) oscillations we can determine the corresponding topological phase without relying on the conventional calculation of topological invariants or boundary state contributions. This approach facilitates the identification of topological phases in ZrTe${}_5$ directly from experimental quantum oscillation measurements. Using this method, we have analyzed the entire process of topological phase transition, revealing changes in the topology of the Fermi pockets and validating the shapes deduced from the experimental data for the topological phases.

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