Topological materials are a new and rapidly expanding class of quantum matter. To date, identification of the topological nature of a given compound material demands specific determination of the appropriate topological invariant through detailed electronic structure calculations. Here we present an efficient criterion that allows ready screening of potential topological materials, using topological insulators as prototypical examples. The criterion is inherently tied to the band inversion induced by spin-orbit coupling, and is uniquely defined by a minimal number of two elemental physical properties of the constituent elements: the atomic number and Pauling electronegativity. The validity and predictive power of the criterion is demonstrated by rationalizing many known topological insulators and potential candidates in the tetradymite and half-Heusler families, and the underlying design principle is naturally also extendable to predictive discoveries of other classes of topological materials.

拓扑材料是一类新的、快速发展的量子物质。迄今为止，确定给定化合物材料的拓扑性质需要通过详细的电子结构计算来具体确定适当的拓扑不变量。在这里，我们提出了一个有效的标准，允许准备筛选潜在的拓扑材料，使用拓扑绝缘体作为原型示例。该标准本质上与自旋轨道耦合引起的能带反转相关，并且由构成元素的两个元素物理性质的最小数量唯一定义：原子序数和鲍林电负性。