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A $2\times2\times2$ charge density wave (CDW) was recently observed deepinside the antiferromagnetic phase of a Kagome metal FeGe. A key question iswhether the CDW in FeGe is driven by its electronic correlation and magnetism.Here, we address this problem using density functional theory and itscombination with $U$ as well as dynamical mean-field theory. Our calculationsshow that large dimerization ($\sim 1.3 \overset{\lower.5em\circ}{\mathrm{A}}$)of Ge1-sites along $c$-axis will enhance electronic correlation of the Fe-$3d$orbitals and, as a result, it enhances the spin-polarization and saves moremagnetic exchange energies. We find that the balance between magnetic energysaving and structural energy cost via partially dimerizing Ge1-sites in anenlarged superstructure, could induce a new local minimum in total energies.The response to the large partial Ge1-dimerization will induce additional smallmodulations ($<0.05 \overset{\lower.5em\circ}{\mathrm{A}}$) of other sites inthe Kagome and honeycomb layers, which further reduces the total energy andleads to a stable $2\times 2\times 2$ CDW ground state in FeGe. Our results arein good agreement with the existing experiments and reveal a novel CDWmechanism driven by the interplay of structure, electronic correlation andmagnetism.

Enhanced Spin-polarization via Partial Ge1-dimerization as the Driving Force of the 2$\times$2$\times$2 CDW in FeGe