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Topological quantum chemistry

机译：拓扑量子化学

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摘要

Since the discovery of topological insulators and semimetals, there has been much research into predicting and experimentally discovering distinct classes of these materials, in which the topology of electronic states leads to robust surface states and electromagnetic responses. This apparent success, however, masks a fundamental shortcoming: topological insulators represent only a few hundred of the 200,000 stoichiometric compounds in material databases. However, it is unclear whether this low number is indicative of the esoteric nature of topological insulators or of a fundamental problem with the current approaches to finding them. Here we propose a complete electronic band theory, which builds on the conventional band theory of electrons, highlighting the link between the topology and local chemical bonding. This theory of topological quantum chemistry provides a description of the universal (across materials), global properties of all possible band structures and (weakly correlated) materials, consisting of a graph-theoretic description of momentum (reciprocal) space and a complementary group-theoretic description in real space. For all 230 crystal symmetry groups, we classify the possible band structures that arise from local atomic orbitals, and show which are topologically nontrivial. Our electronic band theory sheds new light on known topological insulators, and can be used to predict many more.
机译：自从发现拓扑绝缘体和半金属以来，已经进行了许多研究来预测和实验发现这些材料的不同类别，其中电子态的拓扑结构导致鲁棒的表面态和电磁响应。但是，这种明显的成功掩盖了一个根本的缺点：拓扑绝缘子仅代表材料数据库中200,000种化学计量化合物中的几百种。但是，尚不清楚该数目是否表明拓扑绝缘子的深奥性质或当前寻找绝缘子的方法的基本问题。在这里，我们提出了一个完整的电子能带理论，它基于电子的常规能带理论，强调了拓扑结构与局部化学键之间的联系。拓扑量子化学的这种理论提供了对所有可能的能带结构和（弱相关的）材料的通用（跨材料），全局性质的描述，包括动量（倒数）空间的图论描述和互补基团理论真实空间中的描述。对于所有230个晶体对称组，我们对由局部原子轨道引起的可能的能带结构进行分类，并表明它们在拓扑上是不重要的。我们的电子能带理论为已知的拓扑绝缘子提供了新的亮点，并可用于预测更多的拓扑绝缘子。

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  • 来源
    《Nature》 |2017年第7663期|298-305|共8页
  • 作者

    Bradlyn Barry; Elcoro L.; Cano Jennifer; Vergniory M. G.; Wang Zhijun; Felser C.; Aroyo M. I. .; Bernevig B. Andrei;

  • 作者单位

    Princeton Univ, Princeton Ctr Theoret Sci, Princeton, NJ 08544 USA;

    Univ Basque Country, UPV EHU, Dept Condensed Matter Phys, Apartado 644, Bilbao 48080, Spain;

    Princeton Univ, Princeton Ctr Theoret Sci, Princeton, NJ 08544 USA;

    Donostia Int Phys Ctr, P Manuel de Lardizabal 4, Donostia San Sebastian 20018, Spain|Univ Basque Country, UPV EHU, Dept Appl Phys 2, Apartado 644, Bilbao 48080, Spain|Max Planck Inst Solid State Res, Heisenbergstr 1, D-70569 Stuttgart, Germany;

    Princeton Univ, Dept Phys, Princeton, NJ 08544 USA;

    Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany;

    Univ Basque Country, UPV EHU, Dept Condensed Matter Phys, Apartado 644, Bilbao 48080, Spain;

    Donostia Int Phys Ctr, P Manuel de Lardizabal 4, Donostia San Sebastian 20018, Spain|Princeton Univ, Dept Phys, Princeton, NJ 08544 USA|Univ Paris 06, Sorbonne Univ, Univ Paris Diderot,CNRS,Sorbonne Paris Cite, Lab Pierre Aigrain,Ecole Normale Super,PSL Res Un, 24 Rue Lhomond, F-75231 Paris 05, France|UPMC Univ Paris 06, Sorbonne Univ, UMR 7589, LPTHE, F-75005 Paris, France;

  • 收录信息 美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);美国《化学文摘》(CA);
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