A complementary screening for quantum spin Hall insulators in 2D exfoliable materials
JSON Export
{
"revision": 7,
"id": "1611",
"created": "2023-01-13T11:16:58.221027+00:00",
"metadata": {
"doi": "10.24435/materialscloud:z5-hm",
"status": "published",
"title": "A complementary screening for quantum spin Hall insulators in 2D exfoliable materials",
"mcid": "2023.9",
"license_addendum": null,
"_files": [
{
"description": "Data (SOC) and plots (SOC and nonSOC) for the band structures of the 11 topological materials found in the screening",
"key": "bands.zip",
"size": 2835934,
"checksum": "md5:342311e7925ba22fad2897f4052868b5"
},
{
"description": "XSF and CIF files of the 603 material on which the screening has been performed",
"key": "structures.zip",
"size": 913577,
"checksum": "md5:9739e64196e8b856d931a723f182ed8a"
},
{
"description": "AiiDA export file (v1.6.5) containing a group with the recentered structure for the topological materials",
"key": "z2screening_MCstructures_recentered.aiida",
"size": 30226503,
"checksum": "md5:9c853241b880f0536bcf7024a505787e"
},
{
"description": "AiiDA export file (v1.6.5) containing the workchains used for the screening of the topological materials (only for the topological materials)",
"key": "z2screening_MC_z2workchains.aiida",
"size": 33532842,
"checksum": "md5:5f8ecd08ebda322baf9d69c509b28544"
},
{
"description": "AiiDA export file (v1.6.5) containing a group with the nonSOC band structures for the topological materials",
"key": "z2screening_MC_bands_nosoc.aiida",
"size": 35536896,
"checksum": "md5:8644f61b9d12e719aa1158827ffeab33"
},
{
"description": "AiiDA export file (v1.6.5) containing a group with the SOC band structures for the topological materials",
"key": "z2screening_MC_bands_soc.aiida",
"size": 39658540,
"checksum": "md5:b9115b8a8db46c13b77448a86d3d68d6"
},
{
"description": "Readme file",
"key": "README.txt",
"size": 4455,
"checksum": "md5:c43db831fe618f77da326b65927b5fc9"
}
],
"owner": 739,
"_oai": {
"id": "oai:materialscloud.org:1611"
},
"keywords": [
"DFT",
"Quantum ESPRESSO",
"quantum spin Hall",
"2D materials",
"topological insulator",
"MARVEL"
],
"conceptrecid": "1610",
"is_last": true,
"references": [
{
"type": "Journal reference",
"doi": "https://doi.org/10.1103/PhysRevMaterials.7.094202",
"url": "https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.094202",
"citation": "D. Grassano, D. Campi, A. Marrazzo, N. Marzari, Physical Review Materials 7.9 094202 (2023)."
},
{
"type": "Preprint",
"doi": "10.48550/arXiv.2205.02583",
"url": "https://arxiv.org/abs/2205.02583",
"citation": "D. Grassano, D. Campi, A. Marrazzo, N. Marzari, arXiv:2205.02583 (2022)"
}
],
"publication_date": "Jan 13, 2023, 14:33:45",
"license": "Creative Commons Attribution 4.0 International",
"id": "1611",
"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 Z\u2082 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 Z\u2082 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.\n\nAll the data are also displayed in the dedicated DISCOVER section \"2D topological insulators\" https://www.materialscloud.org/discover/2dtopo/dashboard/ptable",
"version": 1,
"contributors": [
{
"email": "davide.grassano@epfl.ch",
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Grassano",
"givennames": "Davide"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland",
"Dipartimento di Scienza dei Materiali, University of Milano-Bicocca, Via R.Cozzi 55, Milano, Italy"
],
"familyname": "Campi",
"givennames": "Davide"
},
{
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland",
"Dipartimento di Fisica, Universita' di Trieste, I-34151 Trieste, Italy"
],
"familyname": "Marrazzo",
"givennames": "Antimo"
},
{
"email": "nicola.marzari@epfl.ch",
"affiliations": [
"Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), \u00c9cole Polytechnique F\u00e9d\u00e9rale de Lausanne, CH-1015 Lausanne, Switzerland"
],
"familyname": "Marzari",
"givennames": "Nicola"
}
],
"edited_by": 739
},
"updated": "2024-01-12T17:50:23.086773+00:00"
}