绝热变换作为寻找新拓扑绝缘体的工具：畸变三元Li $_2$ AgSb-class半导体及相关化合物
Adiabatic transformation as a search tool for new topological insulators: distorted ternary Li$_2$AgSb-class semiconductors and related compounds
摘要：
我们表明，基于第一性原理的绝热延拓方法是一个非常强大和有效的工具，用于构建拓扑相图和定位非平凡的拓扑绝缘体材料。使用这种技术，我们预测，三元金属间化合物系列锂$_2M'X$，其中$M'$ =铜，银，金，或镉，和$X$ =锑，铋，或锡，主机的数量拓扑绝缘体具有显着的功能变体和可调谐性。我们还预测，一些III-V族半金属化合物是拓扑非平凡的。我们构建了一个拓扑相图中的原子的原子序数的参数空间中的Li $_2M'X$化合物，这将大量的拓扑材料中提出的这项工作，以及在一个单一的统一的拓扑框架内的早期研究。我们的研究结果表明绝热延拓的有效性作为一个有用的工具，探索拓扑非平凡的合金系统，并确定新的拓扑绝缘体，即使在底层的晶格不具有反转对称性，和基于宇称分析的方法是不可行的。
英文摘要：
We demonstrate that first-principles based adiabatic continuation approach is a very powerful and efficient tool for constructing topological phase diagrams and locating non-trivial topological insulator materials. Using this technique, we predict that the ternary intermetallic series Li$_2M'X$ where $M'$=Cu, Ag, Au, or Cd, and $X$=Sb, Bi, or Sn, hosts a number of topological insulators with remarkable functional variants and tunability. We also predict that several III-V semimetallic compounds are topologically non-trivial. We construct a topological phase diagram in the parameter space of the atomic numbers of atoms in Li$_2M'X$ compounds, which places a large number of topological materials presented in this work as well as in earlier studies within a single unified topological framework. Our results demonstrate the efficacy of adiabatic continuation as a useful tool for exploring topologically nontrivial alloying systems and for identifying new topological insulators even when the underlying lattice does not possess inversion symmetry, and the approaches based on parity analysis are not viable.
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