Antimo Marrazzo^1*, Marco Gibertini², Davide Campi¹, Nicolas Mounet¹, Nicola Marzari¹

1 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland

2 Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, CH-1015 Lausanne, Switzerland, and Department of Quantum Matter Physics, University of Geneva, 24 Quai Ernest Ansermet, CH-1211 Geneva, Switzerland

* Corresponding authors emails: antimo.marrazzo@epfl.ch

DOI10.24435/materialscloud:2019.0081/v1 [version v1]

Publication date: Nov 20, 2019

How to cite this record

Antimo Marrazzo, Marco Gibertini, Davide Campi, Nicolas Mounet, Nicola Marzari, Relative Abundance of Z2 Topological Order in Exfoliable Two-Dimensional Insulators, Materials Cloud Archive 2019.0081/v1 (2019), doi: 10.24435/materialscloud:2019.0081/v1.

Description

Quantum spin Hall insulators (QSHIs) make up a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. Some of the phenomena that can be hosted in these materials, from one-dimensional low-dissipation electronic transport to spin filtering, could be promising for many technological applications in the fields of electronics, spintronics, and topological quantum computing. Nevertheless, the rarity of two-dimensional materials that can exhibit nontrivial topological order at room temperature hinders development. In the publication, we report on our screening of a comprehensive database we recently identified of 1825 monolayers that can be exfoliated from experimentally known compounds to search for novel quantum spin Hall insulators. In this entry we provide the AiiDA database with the calculations of the DFT band structures (both with and without spin-orbit coupling) and the DFPT phonon dispersions for the QSHI candidates that we identify. All the data are also displayed in the dedicated DISCOVER section "2D topological insulators" https://www.materialscloud.org/discover/2dtopo/dashboard/ptable .

Materials Cloud sections using this data

Files

File name	Size	Description
README.txt MD5md5:2011249c64409a36911713a36701fd67	773 Bytes	README where the content of the AiiDA export files is explained in more detail, including the group names.
archive_MC.zip MD5md5:2be285f29f9f72e7c5d317223810a5a8	129.4 MiB	The AiiDA export files containing the DFT band structures (with and without spin-orbit coupling) and the DFPT phonon dispersions for the QSHI candidates, as described in the README.

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

DFT MARVEL/DD3 MARVEL first principles 2D materials quantum spin Hall topological insulator DFPT spin-orbit