Triple-Well Charge Density Wave Transition Driven by Cooperation between Peierls-like Effect and Antiferromagnetic Order in FeGe

Kagome materials provide a promising platform to explore intriguing correlated phenomena including magnetism, charge density wave (CDW), and nontrivial band topology. Recently, a CDW order was observed in antiferromagnetic kagome metal FeGe, sparking enormous research interests in intertwining physics of CDW and magnetism. Two of the core questions are (i) what are the driving forces of the CDW transition in FeGe and (ii) whether magnetism play a critical role in the transition. Such questions are critical as conventional mechanisms of van Hove singularities and Fermi surface nesting fail to explain the stable pristine phase, as well as the role of magnetism. Here, supported by density functional theory and tight-binding models, we unravel the triple-well CDW energy landscape of FeGe, indicating that both the pristine and CDW phases are locally stable. We point out that an entire downward shift of Ge band, instead of the previously proposed Fe bands, competes with the lattice distortion energy, driving the triple-well CDW transition. It is indeed a cooperation between the Peierls-like effect and the Fermi energy pinning phenomenon, which is distinct from the conventional Peierls effect that drives a double-well transition. Moreover, we demonstrate that the antiferromagnetic order also plays a critical role in driving the CDW transition, through weakening the Fe-Ge hybridization by exchange splitting and lowering the position of Ge-bands with respect to the Fermi energy. Our work thus not only deepens the understanding of the CDW mechanism in FeGe, but also indicates an intertwined connection between the emergent magnetism and CDW in kagome materials.