Explores topological phase transitions in CsAu3S2, indicating potential for new materials.
External pressure is an efficient means for manipulating various topological states (such as topological insulators and topological semimetals), yet its potential for driving higher-order topology remains relatively unexplored. In this work, we propose that CsAu3S2 provides an ideal system for exploring pressure-driven higher-order topological phases. Based on first-principles calculations and developed tight-binding models, CsAu3S2 is identified as a real Chern insulator with hinge states below 22.5 GPa, while it evolves into a real nodal line semimetal driven by a double band inversion under external pressure exceeding 22.5 GPa. When SOC is included, the system exhibits a rich pressure-induced topological phase diagram. A band inversion occurs at 17.2 GPa, driving a topological phase transition from a real Chern insulator to a topological insulator. A second band inversion at 24.7 GPa further transforms the system into a higher-order topological insulator, characterized by the inversion symmetry-based indicator z4 = 2 and the emergence of six pairs of spin Weyl nodes. The interplay between high pressure and spin–orbit coupling endows CsAu3S2 with a rich variety of topological phases, rendering it a promising candidate for exploring pressure-induced topological phase transitions.
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Guo et al. (2026) studied this question.
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