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Single crystal growth, structural and physical properties, and absence of a charge density wave in Ti0.85Fe6Ge6

Dechao Cheng1,*, Nour Maraytta2,*, Xiuhua Chen3, Xizhi Li1, Xueliang Wu1, Xiangxiang Jing4, Yong Hu1, Youpin Gong1, Mingquan He1 et al.

Yisheng Chai1, Xiaoyuan Zhou1, Pengfei Jiang4, Yilin Wang3, Michael Merz2,5,†, and Aifeng Wang1,‡

  • *These authors contributed equally to this work.
  • †Contact author: michael.merz@kit.edu
  • ‡Contact author: afwang@cqu.edu.cn

Phys. Rev. B 113, 035133 – Published 20 January, 2026

DOI: https://doi.org/10.1103/ncm1-rfsn

Abstract

Kagome materials with charge density waves (CDWs) are fascinating quantum systems, offering an ideal platform to explore intertwined orders and to uncover novel mechanisms behind CDW formation. Chemical models have been developed and applied to predict CDW in AM6X6-type kagome materials, such as the rattling chain model based on ScV6Sn6 and the magnetic energy-saving model based on FeGe. In this study, we successfully synthesized Ti0.85Fe6Ge6 single crystals using the vapor transport method. As predicted by the rattling chain model, these crystals are expected to exhibit kagome CDW behavior. Magnetization measurements indicate that Ti0.85Fe6Ge6 is an easy-axis antiferromagnet with TN= 488 K, and transport measurements reveal metallic behavior primarily driven by electron-type carriers. However, no clear signatures of a CDW were observed in Ti0.85Fe6Ge6. Density functional theory calculations demonstrate a markedly distinct electronic structure compared to related compounds: instead of a carrier-doping-induced rigid shift, the density of states shifted away from the Fermi level. Consistent with our structural investigations, the absence of a CDW and the unusual band structure can be attributed to the bonding characteristic within Ti0.85Fe6Ge6. The strong covalent bonds of Ti-Ge1b, along with the solid Ge1b-Ge1b dimers, prevent the Ti-Ge1b-Ge1b-Ti chain from rattling. The presence of an Fe-Fe antibonding state at the Fermi level enhances the spin polarization and depletes the electronic density around the Fermi level. Our results suggest that both the ionic radius and the bonding characteristics of the filler atom are crucial for the formation of CDWs in kagome materials. These factors can serve as supplementary terms to the rattling chain model, providing new insights for the discovery of novel kagome CDW materials.

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