Charge density wave interaction in a Kagome-honeycomb antiferromagnet*

Recent experiments report a charge density wave (CDW) in the antiferromagnet FeGe, but the nature of charge ordering, and the associated structural distortion remains elusive. Here, we unravel the structural and electronic properties of FeGe through in-depth first-principles calculations. Our proposed 2×2×1 CDW, which is driven by the nesting of the hexagonal features of the Fermi surface, accurately captures atomic topographies observed via scanning tunneling microscopy as well as the enhancement of the kagome-Fe magnetic moment upon transition into the CDW phase. In contrast to earlier studies, we show that the coupling of CDW and magnetism results in the motions of Ge atoms and FeGe exhibits a generalized Kekul'e distortion in the Ge honeycomb atomic layers. Our results set the stage for further exploration of the topological nature of the ground state of magnetic kagome-honeycomb lattices and their implications for novel transport, magnetic, and optical responses.