Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 21, Pages 6224-6231Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b02800
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Funding
- National Key R&D Program of China [2016YFA0300600]
- NSF of China [11734003, 11574029]
- Strategic Priority Research Program of Chinese Academy of Sciences [XDB30000000, DFG-SPP 1666]
- Ministry of Higher Education, Research and the Arts (HMVVK) of the Hessen state
- DFG [-SPP 1666]
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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 Z(2) topological invariant. We successfully identified seven topological insulators. Our work paves the way to design novel topological materials.
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