Three-nodal surface phonons in solid-state materials: Theory and material realization

Abstract

This year, Liu \textit{et al}. [Phys. Rev. B \textbf{104}, L041405 (2021)] proposed a new class of topological phonons (TPs; i.e., one-nodal surface (NS) phonons), which provides an effective route for realizing one-NSs in phonon systems. In this work, based on first-principles calculations and symmetry analysis, we extended the types of NS phonons from one- to three-NS phonons. The existence of three-NS phonons (with NS states on the $k_i$ = $\pi$ ($i$ = $x$, $y$, $z$) planes in the three-dimensional Brillouin zone (BZ)) is enforced by the combination of two-fold screw symmetry and time reversal symmetry. We screened all 230 space groups (SGs) and found nine candidate groups (with the SG numbers (Nos.) 19, 61, 62, 92, 96, 198, 205, 212, and 213) hosting three-NS phonons. Interestingly, with the help of first-principles calculations, we identified $P{2}_1$2${}_1$2${}_1$-type YCuS${}_2$ (SG No. 19), $Pbca$-type NiAs${}_2$ (SG No. 61), $Pnma$-type SrZrO${}_2$ (SG No. 62), $P{4}_1$2${}_1$2-type LiAlO${}_2$ (SG No. 92), $P{4}_3$2${}_1$2-type ZnP${}_2$ (SG No. 96), $P{2}_1$3-type NiSbSe (SG No. 198), $Pa\bar{3}$-type As${}_2$Pt (SG No. 205), $P{4}_3$32-type BaSi${}_2$ (SG No. 212), and $P{4}_1$32-type CsBe${}_2$F${}_5$ (SG No. 213) as realistic materials hosting three-NS phonons. The results of our presented study enrich the class of NS states in phonon systems and provide concrete guidance for searching for three-NS phonons and singular Weyl point phonons in realistic materials.

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