Precompression engineering of metal-insulator transition and magnetism in designed breathing kagome systems

Abstract

Kagome materials featuring dispersive Dirac cones and topological flat bands exhibit unique electronic and magnetic properties. However, kagome compounds with tunable electrical conductivity remain scarce, which severely impedes their device applications. Here, based on density functional theory (DFT) and Boltzmann transport theory, we introduce the breathing effect into kagome materials $\mathrm{N}{\mathrm{b}}_3\mathrm{XC}{\mathrm{l}}_7$ (X = F, Cl, Br, I) via chemical precompression, thereby inducing a metal-insulator transition and magnetic variation. We determine that the band structures, optical absorption spectra and magnetic ground states agree well with experimental results at the effective correlation strength $U_{\text{eff}}=2$ eV. The calculated conductivity and magnetic properties reveal that the monolayer $\mathrm{N}{\mathrm{b}}_3\mathrm{C}{\mathrm{l}}_8$ and $\mathrm{N}{\mathrm{b}}_3\mathrm{XC}{\mathrm{l}}_7$ undergoes transitions from paramagnetic metals to Mott insulators at $U_{\text{eff}}=1$ eV and $t_{\text{out}}/t_{\text{in}}=0.6674$, respectively. Our detailed analysis establishes that the stronger breathing effect corresponds to enhanced chemical precompression, which reduces the region of free electron gas between intercell Nb atoms and facilitates the metal-insulator transition. Finally, we propose several viable synthesis routes for $\mathrm{N}{\mathrm{b}}_3\mathrm{FC}{\mathrm{l}}_7$, $\mathrm{N}{\mathrm{b}}_3\mathrm{BrC}{\mathrm{l}}_7$, and $\mathrm{N}{\mathrm{b}}_3\mathrm{IC}{\mathrm{l}}_7$, providing predictive guidance for experimental studies. Our study establishes a practical framework for investigating the breathing effect in correlated kagome systems and yields valuable insights into the mechanisms underlying metal-insulator transition and magnetic properties in real breathing kagome materials.

9 pages and 6 figures

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