Emergent spin Hall quantization and high-order van Hove singularities in square-octagonal MA${}_2$Z${}_4$

Abstract

Quantum spin Hall (QSH) insulators are versatile platforms for exploring exotic quantum phases, especially when combined with high-order van Hove singularities (VHSs) that enhance electron correlations. However, perfect spin Hall quantization is often hindered by spin mixing from strong spin-orbit coupling, and the emergence of such VHSs is highly sensitive to material-specific electronic structures. Here, we predict a class of seven-layered square-octagonal MA${}_2$Z${}_4$ (M = Mo/W, A = Si/Ge, Z = Pnictogen) isomers that host a robust, large-gap QSH phase with nearly quantized spin Hall conductivity and intrinsic high-order VHSs. Topological and symmetry analyses reveal that compounds with Z = P, As, and Sb are ${\mathbb{Z}}_2$ nontrivial with spin Chern number $C_s=1$ and support $S_z$-polarized edge states, while those with Z = N are trivial insulators. The QSH phase features an $S_z$-conserving spin Hamiltonian consistent with an emergent spin $\mathrm{U}(1)$ quasi-symmetry, yielding spin Hall conductivity $\sim 2e^2/h$. Notably, MA${}_2$(As, Sb)${}_4$ compounds exhibit quasi-flat bands near the Fermi level in the inverted regime, with WSi${}_2$Sb${}_4$ additionally hosting four high-order VHSs at generic momentum points. These results position square-octagonal MA${}_2$Z${}_4$ materials as robust QSH insulators for realizing quantized spin Hall conductivity and correlated topological phases, including fractionalized states and possibly non-Abelian anyons.