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High-Throughput Screening and Automated Processing toward Novel Topological Insulators

Zhang, Zeying and Zhang, Run-Wu and Li, Xinru and Koepernik, Klaus and Yao, Yugui and Zhang, Hongbin (2018):
High-Throughput Screening and Automated Processing toward Novel Topological Insulators.
In: The Journal of Physical Chemistry Letters, 9 (21), American Chemical Society, pp. 6224-6231, ISSN 1948-7185,
DOI: 10.1021/acs.jpclett.8b02800,
[Online-Edition: https://doi.org/10.1021/acs.jpclett.8b02800],
[Article]

Abstract

The bottleneck of current studies on topological insulators is to identify better materials that can be fabricated into devices more feasibly. To search for novel topological materials, we developed a high-throughput framework that can be utilized to screen for candidates with known crystal structures and further showcase topological properties based on automated construction of Wannier functions. We have applied our methods to ternary compounds of Bi, Sb, and nitrides as a representative sample. The topological properties are characterized by the surface states, verified by auxiliary evaluation of the Z2 topological invariant. We successfully identified seven topological insulators. Our work paves the way to design novel topological materials.

Item Type: Article
Erschienen: 2018
Creators: Zhang, Zeying and Zhang, Run-Wu and Li, Xinru and Koepernik, Klaus and Yao, Yugui and Zhang, Hongbin
Title: High-Throughput Screening and Automated Processing toward Novel Topological Insulators
Language: English
Abstract:

The bottleneck of current studies on topological insulators is to identify better materials that can be fabricated into devices more feasibly. To search for novel topological materials, we developed a high-throughput framework that can be utilized to screen for candidates with known crystal structures and further showcase topological properties based on automated construction of Wannier functions. We have applied our methods to ternary compounds of Bi, Sb, and nitrides as a representative sample. The topological properties are characterized by the surface states, verified by auxiliary evaluation of the Z2 topological invariant. We successfully identified seven topological insulators. Our work paves the way to design novel topological materials.

Journal or Publication Title: The Journal of Physical Chemistry Letters
Volume: 9
Number: 21
Publisher: American Chemical Society
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 10:24
DOI: 10.1021/acs.jpclett.8b02800
Official URL: https://doi.org/10.1021/acs.jpclett.8b02800
Funders: The authors acknowledge support from the National Key R&D Program of China (Grant No. 2016YFA0300600), the NSF of China (Grants Nos. 11734003, 11574029),, he Strategic Priority Research Program of Chinese Academy of Sciences (Grant No. XDB30000000),, the DFG-SPP 1666 program,, the LOEWE project RESPONSE funded by the Ministry of Higher Education, Research and the Arts (HMWK) of the Hessen state.
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