First-principles prediction of ideal type-II Weyl phonons in wurtzite ZnSe
Pengfei Liu, Jingyu Li, Xin-Hai Tu, Hang Li, Junrong Zhang, Ping Zhang, Qiang Gao, Bao‐Tian Wang
Abstract
Weyl materials, exhibiting topologically nontrivial touching points in band dispersion, are fascinating subjects of research, which have been extensively studied in electron-related systems. In this paper, by employing first-principles calculations of topological phonons in wurtzite-structured phases of $MX$ chalcogenides (where $M=\mathrm{Zn}$ and Cd and $X=\mathrm{O}$, S, Se, and Te), we demonstrate the existence of ideal type-II Weyl phonons in wurtzite ZnSe, a well-known II-VI semiconductor. There are in the ${\mathbf{q}}_{z}=0.0$ plane six pairs of Weyl points stemming from the inversion between the two optical branches. The nontrivial phonon surface states and surface arcs projected on the semifinite (0001) surfaces are investigated. Phonon surface arcs connecting each pair of Weyl points with opposite chirality, guaranteed to be $0.55\phantom{\rule{0.28em}{0ex}}{\AA{}}^{\ensuremath{-}1}$ and very long, are readily observable in experiment. The opposite chirality of Weyl points with quantized Berry curvature produces the Weyl phonon Hall effect. Our results propose a potential platform for future experimental study of type-II Weyl phonons in realistic materials.