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

Authors: Gabriel Autes1, QuanSheng Wu1, Nicolas Mounet1, Oleg V. Yazyev1*

  1. Institute of Physics, Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland; National Centre for Computational Design and Discovery of Novel Materials MARVEL,Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
  • Corresponding author email: oleg.yazyev@epfl.ch

DOI10.24435/materialscloud:2019.0019/v2 (version v2, submitted on 21 May 2019)

How to cite this entry

Gabriel Autes, QuanSheng Wu, Nicolas Mounet, Oleg V. Yazyev, TopoMat: a database of high-throughput first-principles calculations of topological materials, Materials Cloud Archive (2019), doi: 10.24435/materialscloud:2019.0019/v2.

Description

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.

Materials Cloud sections using this data

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Keywords

MARVEL MARVEL/DD6 Topological materials Database TopoMat QUANTUM ESPRESSO Z2 topological number spin-orbit coupling topological insulators topological semimetals high-throughput screening

Version history

21 May 2019 [This version]

15 May 2019