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

DOI 10.24435/materialscloud:2019.0019/v1

The database contains the results of high-throughput first-principles screening of known crystal structures for topological materials (topological insulators, Dirac and Weyl semimetals, etc.)

About

The database (version 0.1, 8-Aug-2018) contains 16705 unique entries, of which 4482 compounds show non-trivial Z2 indices. Each entry contains basic information about the materials, its crystal structure, Brillouin zone, calculated band structure, Wannier charge center plots (when available), and other data.

The crystal structures originate from ICSD [1] and COD [2] databases subject to the following pre-screening filters:

20 atoms or fewer in the unit cell;
even number of electrons per unit cell;
no rare-earth elements.

The first-principle calculations have been performed using the Quantum-ESPRESSO package [3] on experimental crystal structures without relaxation. Our computational methodology relies on the PBE exchange-correlations functional, pseudopotentials from the SSSP library [4], and take into account the spin-orbit coupling. The Z2 indices have been calculated using either the parity analysis for the centrosymmetric materials, or the Z2Pack methodology [5] for noncentrosymmetric crystal structures.

If you use this work please cite the following publication in progress:

G. Autès, Q. S. Wu, N. Mounet & O. V. Yazyev, “TopoMat: a database of high-throughput first-principles calculations of topological materials”, in preparation (2018).

Acknowledgements

[1] Inorganic Crystal Structure Database, http://www.fiz-karlsruhe.com/icsd.html.
[2] S. Gražulis et al. Crystallography open database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research, 40:D420–D427, 2012, http://www.crystallography.net
[3] P. Giannozzi et al. QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21(39):395502, 2009.
[4] G. Prandini, A. Marrazzo, I. E. Castelli, N. Mounet and N. Marzari, npj Computational Materials 4, 72 (2018). http://www.materialscloud.org/sssp/.
[5] D. Gresch et al. Z2Pack: Numerical implementation of hybrid Wannier centers for identifying topological materials. Phys. Rev. B 95, 075146, 2017.

How to cite

If you use this work please cite the following publication in progress:

G. Autès, Q. S. Wu, N. Mounet & O. V. Yazyev, “TopoMat: a database of high-throughput first-principles calculations of topological materials”, in preparation (2018).