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.

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Creator Mounet, Nicolas;Autès, Gabriel;Wu, QuanSheng;Yazyev, Oleg V.
Publisher Materials Cloud
Publication Year 2019
Rights Creative Commons Attribution Non Commercial 4.0 International;info:eu-repo/semantics/openAccess
OpenAccess true
Contact Materials Cloud
Language English
Resource Type Dataset
Discipline Engineering