Lattice-driven magnetic and topological phase transitions in monolayer : Role of structural dimerization
Phys. Rev. B 111, 245142 – Published 20 June, 2025
DOI: https://doi.org/10.1103/pzm6-3vxr
Abstract
The magnetic ground state (MGS) and physical properties of monolayer (ML) remain unresolved. Using first-principles calculations, we elucidate the mechanism underlying its antiferromagnetic (AFM) MGS, accompanied by structural dimerization, and reveal a unique lattice-driven topological phase transition. The MGS exhibits pronounced sensitivity to the lattice constant, governed by the competition between AFM direct exchange and ferromagnetic (FM) superexchange interactions. Below a critical lattice constant of 7.56 Å, AFM coupling dominates, inducing magnetic frustration and subsequent structural dimerization. Within the dimerized phase, the magnetic easy axis transitions from in-plane to out-of-plane orientation as the lattice constant increases. Furthermore, we identify a different AFM topological phase transition driven by lattice variations unique to the dimerized system. These findings resolve the long-standing controversy regarding the MGS and uncover a lattice-driven -symmetric AFM topological insulator state.