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High throughput screening for two-dimensional topological insulators

Li, Xinru and Zhang, Zeying and Yao, Yugui and Zhang, Hongbin (2018):
High throughput screening for two-dimensional topological insulators.
5, In: 2D Materials, (4), IOP Publishing Ltd, pp. 045023, ISSN 2053-1583, DOI: 10.1088/2053-1583/aadb1e,
[Online-Edition: https://doi.org/10.1088/2053-1583/aadb1e],
[Article]

Abstract

Based on high throughput (HTP) density functional theory calculations and topological characterization, we have identified four topologically nontrivial two dimensional (2D) materials out of 641 most stable systems in the 2D materials database. The HTP screening is carried out based on the automated construction of maximally localized Wannier functions followed by explicit calculations of the surface states, where the Wannier centers are evaluated as a further verification of the nontriviality. The electronic structure of such nontrivial materials is discussed in detail together with the features in the crystal structure and relevant orbitals.

Item Type: Article
Erschienen: 2018
Creators: Li, Xinru and Zhang, Zeying and Yao, Yugui and Zhang, Hongbin
Title: High throughput screening for two-dimensional topological insulators
Language: English
Abstract:

Based on high throughput (HTP) density functional theory calculations and topological characterization, we have identified four topologically nontrivial two dimensional (2D) materials out of 641 most stable systems in the 2D materials database. The HTP screening is carried out based on the automated construction of maximally localized Wannier functions followed by explicit calculations of the surface states, where the Wannier centers are evaluated as a further verification of the nontriviality. The electronic structure of such nontrivial materials is discussed in detail together with the features in the crystal structure and relevant orbitals.

Journal or Publication Title: 2D Materials
Volume: 5
Number: 4
Publisher: IOP Publishing Ltd
Uncontrolled Keywords: high throughput, 2D materials, topological insulators
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Theory of Magnetic Materials
Date Deposited: 12 Dec 2018 10:05
DOI: 10.1088/2053-1583/aadb1e
Official URL: https://doi.org/10.1088/2053-1583/aadb1e
Funders: This work was supported by the Priority Program 1666 of the Deutsche Forschungsgemeinschaft (DFG)., Xinru Li gratefully acknowledges the financial support by the Sino-German (CSC-DAAD) postdoc scholarship program., Zeying Zhang and Yugui Yao thank the support of the National Key R&D Program of China (Grant No. 2016YFA0300600), the MOST Project of China (Grants No. 2014CB920903), and the NSF of China (Grants Nos. 11734003, 11574029)., Zeying Zhang also thanks the financial support from Chinese scholarship council (CSC)., We acknowledge computing time on the Lichtenberg supercomputer at TU Darmstadt.
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