High-Throughput Screening and Automated Processing toward Novel Topological Insulators.
High-Throughput Screening and Automated Processing toward Novel Topological Insulators.
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DOI：
10.1021/acs.jpclett.8b02800
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发表时间：
2018-10
期刊：
影响因子：
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通讯作者：
Zeying Zhang;Run-Wu Zhang;Xinru Li;K. Koepernik;Yugui Yao;Hongbin Zhang
中科院分区：
文献类型：
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作者：
Zeying Zhang;Run-Wu Zhang;Xinru Li;K. Koepernik;Yugui Yao;Hongbin Zhang
目前拓扑绝缘体研究的瓶颈是找到更好的材料，可以更可行地制造成器件。为了寻找新型拓扑材料，我们开发了一个高通量框架，可用于筛选具有已知晶体结构的候选材料，并基于Wannier函数的自动构建进一步展示拓扑特性。我们已经将我们的方法应用于Bi，Sb和氮化物的三元化合物作为代表性样品。拓扑性质的特点是表面状态，验证辅助评估的Z2拓扑不变量。我们成功识别了七种拓扑绝缘体。我们的工作为设计新型拓扑材料铺平了道路。
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.