Obvious Surface States Connecting to the Projected Triple Points in NaCl's Phonon Dispersion

Li Zhang; Fang Fang; Lixin Cheng; Huiming Lin; Kai Wang

doi:10.3389/fchem.2021.789522

Obvious Surface States Connecting to the Projected Triple Points in NaCl's Phonon Dispersion

Front Chem. 2021 Nov 15:9:789522. doi: 10.3389/fchem.2021.789522. eCollection 2021.

Authors

Li Zhang¹, Fang Fang², Lixin Cheng², Huiming Lin³, Kai Wang²

Affiliations

¹ 'College of Mechanics, Changchun Institute of Technology, Changchun, China.
² Engineering and Technology Center, The Fourth Medical College of Harbin Medical University, Harbin, China.
³ School of Chemistry, Harbin Normal University, Harbin, China.

Abstract

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 $\bar{3}$ 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.

Keywords: DFT; NaCl; first-principles calculations; phonon dispersion; surface state.