A simple and efficient criterion for ready screening of potential topological insulators

作者：Cao, Guohua; Liu, Huijun^*; Chen, Xing-Qiu^*; Sun, Yan; Liang, Jinghua; Yu, Rui; Zhang, Zhenyu^*

来源：Science Bulletin, 2017, 62(24): 1649-1653.

DOI：10.1016/j.scib.2017.11.016

• Topological insulators
• Band inversion
• Spin-orbit coupling
• Predictive design

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.

• 出版日期2017-12-30
• 单位中国科学技术大学; 武汉大学; 中国科学院; 中国科学院金属研究所