Replication Data for: First-principles studies of fermiology in topological phases of bulk ZrTe5

Among these materials, three-dimensional (3D) zirconium pentatelluride (ZrTe5) 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 ZrTe5.

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 ZrTe5 directly from experimental quantum oscillation measurements.