TopoMat: a database of high-throughput first-principles calculations of topological materials

We present a database of topological materials predicted from high-throughput first-principles calculations. The database contains electronic band structures and topological indices of 13628 materials calculated on experimental crystal structures taken from the Inorganic Crystal Structure Database (ICSD) and the Crystallography Open Database (COD). The calculations have been performed on non-magnetic phases taking into account the spin-orbit interactions using the Quantum ESPRESSO package. The Fu-Kane method and the Wannier charge center method implemented in the Z2pack code have been utilized to calculate the Z2 topological numbers of centrosymmetric and non-centrosymmetric materials, respectively. Over 4000 topologically non-trivial materials have been identified.

Identifier
Source https://archive.materialscloud.org/record/2019.0019/v2
Related Identifier https://www.materialscloud.org/discover/topomat
Metadata Access https://archive.materialscloud.org/xml?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:128
Provenance
Creator Autes, Gabriel; Wu, QuanSheng; Mounet, Nicolas; Yazyev, Oleg V.
Publisher Materials Cloud
Publication Year 2019
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution Non Commercial 4.0 International https://creativecommons.org/licenses/by-nc/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type Dataset
Discipline Materials Science and Engineering