Ground-state phase diagram of S = 1/2 Heisenberg model on 2D square-hexagon-octagon lattice

Abstract

Using stochastic series expansion quantum Monte Carlo and density matrix renormalization group methods, we investigate the ground-state phase diagram of the $S=1/2$ Heisenberg model on the two-dimensional square-hexagon-octagon (SHO) lattice. The model incorporates nearest-neighbor interactions $J_1$ (intrahexagon interaction) and $J_2$ (interhexagon), as well as a selected third-neighbor interaction $J_3$ along the $x$ direction. We identify five distinct phases in the parameter regime $0<\lambda_1=J_2/J_1<4, 0<\lambda_2=J_3/J_1<4$: a N\'eel antiferromagentic phase, two dimer phases (orthogonal and ladder staggered dimers), a hexagon singlet phase, and notably a Haldane-like symmetry-protected topological (SPT) phase. The topological nature of the Haldane-like phase is confirmed by the degeneracy of the ground-state energy under open boundary conditions and the twofold degeneracy of the entanglement spectrum. Phase boundaries are accurately determined using finite-size scaling of the spin stiffness and Binder cumulant. Data collapse analysis reveals that all transitions from nonmagnetic phases to the antiferromagnetic phase belong to the three-dimensional $O(3)$ Heisenberg universality class. In addition, we investigate the robustness of the SPT phase to other interactions, such as those that could arise in experimental materials. Our work establishes a comprehensive theoretical framework for understanding magnetic and topological phases on the SHO lattice.