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

DOI

Topological insulators have been studied intensively over the last decades. 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. 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.

Identifier
DOI https://doi.org/10.34894/MGCHEN
Related Identifier IsCitedBy https://doi.org/10.48550/arXiv.2405.15698
Metadata Access https://dataverse.nl/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.34894/MGCHEN
Provenance
Creator Chao Chen Ye ORCID logo; Yuliia Kreminska ORCID logo; Jianting Ye ORCID logo; Jagoda Slawinska ORCID logo
Publisher DataverseNL
Contributor Groningen Digital Competence Centre
Publication Year 2025
Rights CC-BY-4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Groningen Digital Competence Centre (rug.nl)
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Version 1.0
Discipline Chemistry; Engineering Sciences; Materials Science; Materials Science and Engineering; Natural Sciences; Physics