Accepted Paper

Origin of the absence of a charge density wave in the kagome metal TiV $_{6}$ Sn $_{6}$ : A rattling chain model–predicted $A M_{6} X_{6}$ -type charge density wave compound

Xizhi Li, Nour Maraytta, Xipeng Wang, Xinyi Peng, Zeyu Li, Dechao Cheng, Nan Xiong, Shilin Zhou, Qiaochu Wan, Mingquan He, Yisheng Chai, Xiaoyuan Zhou, Michael Merz, Aifeng Wang, and Hengxin Tan

Phys. Rev. B - Accepted 29 September, 2026

DOI: https://doi.org/10.1103/jf63-mc5r

Abstract

The rattling chain model has provided a useful phenomenological guideline for identifying $A M_{6} X_{6}$ -type kagome charge density wave (CDW) materials. In this work, we performed a comprehensive experimental and theoretical investigation of ${T i V}_{6} {S n}_{6}$ , a kagome CDW material predicted by the rattling chain model. However, resistivity, magnetization, and specific heat measurements reveal no evidence of a CDW transition in ${T i V}_{6} {S n}_{6}$ . Furthermore, unlike its rare-earth-based sister compound $R V_{6} {S n}_{6}$ ( $R = S c, Y, S m$ , and $G d$ – $L u$ ), phonon calculations show that ${T i V}_{6} {S n}_{6}$ exhibits no imaginary phonon modes under either compressive or tensile strain. The band structure and crystal orbital Hamilton population (COHP) curves of ${T i V}_{6} {S n}_{6}$ exhibit recognizable differences from those of $R V_{6} {S n}_{6}$ . Further analysis attributes these differences to the higher electronegativity of Ti relative to the rare-earth elements. The enhanced electronegativity promotes mixed ionic-covalent bonding, where the covalent character suppresses the rattling motion of Ti, ultimately precluding the formation of a CDW. Our findings suggest that the electronegativity of the filler atom, in addition to its ionic radius, should be incorporated as a supplementary factor into the rattling chain model.

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Physical Review B

Origin of the absence of a charge density wave in the kagome metal TiV $_{6}$ Sn $_{6}$ : A rattling chain model–predicted $A M_{6} X_{6}$ -type charge density wave compound

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Origin of the absence of a charge density wave in the kagome metal TiV6Sn6: A rattling chain model–predicted AM6X6-type charge density wave compound

Abstract

Origin of the absence of a charge density wave in the kagome metal TiV $_{6}$ Sn $_{6}$ : A rattling chain model–predicted $A M_{6} X_{6}$ -type charge density wave compound