Zhang Li, Fang Fang, Cheng Lixin, Lin Huiming, Wang Kai
'College of Mechanics, Changchun Institute of Technology, Changchun, China.
Engineering and Technology Center, The Fourth Medical College of Harbin Medical University, Harbin, China.
Front Chem. 2021 Nov 15;9:789522. doi: 10.3389/fchem.2021.789522. eCollection 2021.
With the development of computer technology and theoretical chemistry, the speed and accuracy of first-principles calculations have significantly improved. Using first-principles calculations to predict new topological materials is a hot research topic in theoretical and computational chemistry. In this work, we focus on a well-known material, sodium chloride (NaCl), and propose that the triple point (TP), quadratic contact triple point (QCTP), linear and quadratic nodal lines can be found in the phonon dispersion of NaCl with Fm m type structure. More importantly, we propose that the clear surface states connected to the projected TP and QCTP are visible on the (001) surface. It is hoped that further experimental investigation and verification for these properties as mentioned above.
随着计算机技术和理论化学的发展，第一性原理计算的速度和准确性有了显著提高。利用第一性原理计算来预测新型拓扑材料是理论和计算化学中的一个热门研究课题。在这项工作中，我们聚焦于一种著名的材料，氯化钠（NaCl），并提出在具有Fm m型结构的NaCl的声子色散中可以找到三相点（TP）、二次接触三相点（QCTP）、线性和二次节线。更重要的是，我们提出在（001）表面上可以看到与投影的TP和QCTP相连的清晰表面态。希望对上述这些性质进行进一步实验研究和验证。
