Davide Grassano^1*, Davide Campi^1,2, Antimo Marrazzo^1,3, Nicola Marzari^1*

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 Dipartimento di Scienza dei Materiali, University of Milano-Bicocca, Via R.Cozzi 55, Milano, Italy

3 Dipartimento di Fisica, Universita' di Trieste, I-34151 Trieste, Italy

* Corresponding authors emails: davide.grassano@epfl.ch, nicola.marzari@epfl.ch

DOI10.24435/materialscloud:z5-hm [version v1]

Publication date: Jan 13, 2023

How to cite this record

Davide Grassano, Davide Campi, Antimo Marrazzo, Nicola Marzari, A complementary screening for quantum spin Hall insulators in 2D exfoliable materials, Materials Cloud Archive 2023.9 (2023), doi: 10.24435/materialscloud:z5-hm.

Description

Quantum spin Hall insulators (QSHIs) are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the presence of a finite band gap in the bulk and gapless, topologically protected edge states that are spin-momentum locked. These materials are characterized by a Z₂ topological order where, in the 2D case, a single topological invariant can be even or odd for a trivial or a topological material, respectively. Thanks to their interesting properties, such as the realization of dissipationless spin currents, spin pumping and spin filtering, they are of great interest in the field of electronics, spintronics and quantum computing. In this work we perform an high-throughput screening of QSHI starting from a set of 783 2D exfoliable materials (603 after removing materials with lanthanides), recently identified from a systematic screening of the ICSD, COD, and MPDS databases (MC2D). In this screening we identify 4 Z₂ topological insulators, 3 of which already known in the literature, and 7 direct gap metals with the potential of becoming QSHIs under a reasonable external perturbation. 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
bands.zip MD5md5:342311e7925ba22fad2897f4052868b5	2.7 MiB	Data (SOC) and plots (SOC and nonSOC) for the band structures of the 11 topological materials found in the screening
structures.zip MD5md5:9739e64196e8b856d931a723f182ed8a	892.2 KiB	XSF and CIF files of the 603 material on which the screening has been performed
z2screening_MCstructures_recentered.aiida MD5md5:9c853241b880f0536bcf7024a505787e Open this AiiDA archive on renkulab.io (https://renkulab.io/)	28.8 MiB	AiiDA export file (v1.6.5) containing a group with the recentered structure for the topological materials
z2screening_MC_z2workchains.aiida MD5md5:5f8ecd08ebda322baf9d69c509b28544 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	32.0 MiB	AiiDA export file (v1.6.5) containing the workchains used for the screening of the topological materials (only for the topological materials)
z2screening_MC_bands_nosoc.aiida MD5md5:8644f61b9d12e719aa1158827ffeab33 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	33.9 MiB	AiiDA export file (v1.6.5) containing a group with the nonSOC band structures for the topological materials
z2screening_MC_bands_soc.aiida MD5md5:b9115b8a8db46c13b77448a86d3d68d6 Open this AiiDA archive on renkulab.io (https://renkulab.io/)	37.8 MiB	AiiDA export file (v1.6.5) containing a group with the SOC band structures for the topological materials
README.txt MD5md5:c43db831fe618f77da326b65927b5fc9	4.4 KiB	Readme file

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 Quantum ESPRESSO quantum spin Hall 2D materials topological insulator MARVEL