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Relative abundance of Z2 topological order in exfoliable two-dimensional insulators

Antimo Marrazzo1*, Marco Gibertini1,2, 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 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:cm-7p [version v2]

Publication date: Jul 31, 2020

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 2020.86 (2020), doi: 10.24435/materialscloud:cm-7p.

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 .

Files

File name Size Description
README.txt
MD5md5:54c2c668b930d3a1632a90359235a300
875 Bytes README where the content of the AiiDA export files is explained in more detail, including the group names.
band_structures_QSHI_withoutSOC_MCarchive.aiida
MD5md5:1fb46b5c4ff90da39dbd34c053659e92
38.1 MiB The AiiDA export file containing the DFT band structures without spin-orbit coupling
band_structures_QSHI_withSOC_MCarchive.aiida
MD5md5:b0b995353439fbd742f4472e1fa8107c
41.2 MiB The AiiDA export file containing the DFT band structures with spin-orbit coupling
phonons_QSHI_MCarchive.aiida
MD5md5:6fa4df637d0aa9b52e752bce9b569342
52.6 MiB The AiiDA export file containing the DFPT phonon dispersions for the QSHI candidates (except jacutingaite)
Pt4Hg2Se6_phonons.dat
MD5md5:f3ec9e513f78c2047a9576f9d9c30320
48.2 KiB The file containing the DFPT phonon dispersions for jacutingaite

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.

Keywords

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