文献类型：期刊文献

英文题名：Transition between strong and weak topological insulator in ZrTe5 and HfTe5

作者：Fan, Zongjian[1,2];Liang, Qi-Feng[3];Chen, Y. B.[4,5];Yao, Shu-Hua[1,2];Zhou, Jian[1,2,6]

机构：[1]Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China;[2]Nanjing Univ, Dept Mat Sci & Engn, Nanjing 210093, Jiangsu, Peoples R China;[3]Shaoxing Univ, Dept Phys, Shaoxing 312000, Peoples R China;[4]Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China;[5]Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China;[6]Nanjing Univ, Collaborat Innovat Ctr Adv Microstruct, Nanjing 210093, Jiangsu, Peoples R China

年份：2017

卷号：7

外文期刊名：SCIENTIFIC REPORTS

收录：SCI-EXPANDED(收录号：WOS:000398169900001)、、Scopus(收录号：2-s2.0-85016972199)、WOS

基金：This work is supported by the National Key R&D Program of China (2016YFA0201104), the State Key Program for Basic Research (No. 2015CB659400), and the National Science Foundation of China (Nos 91622122, 11474150 and 11574215). The use of the computational resources in the High Performance Computing Center of Nanjing University for this work is also acknowledged.

语种：英文

外文摘要：ZrTe5 and HfTe5 have attracted increasingly attention recently since the theoretical prediction of being topological insulators (TIs). However, subsequent works show many contradictions about their topological nature. Three possible phases, i. e. strong TI, weak TI, and Dirac semi-metal, have been observed in different experiments until now. Essentially whether ZrTe5 or HfTe5 has a band gap or not is still a question. Here, we present detailed first-principles calculations on the electronic and topological properties of ZrTe5 and HfTe5 on variant volumes and clearly demonstrate the topological phase transition from a strong TI, going through an intermediate Dirac semi-metal state, then to a weak TI when the crystal expands. Our work might give a unified explain about the divergent experimental results and propose the crucial clue to further experiments to elucidate the topological nature of these materials.