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Role of atomic site for the phase transition in kagome lattice compounds: A case study of $Sc V_{6} S n_{6}$ by NMR hyperfine interactions

C. N. Kuo^1,2, W. S. Tian¹, H. Y. Lee³, C. K. Hong¹, Y. R. Ou^1,3, and C. S. Lue ^1,2,3,*

¹Department of Physics, National Cheng Kung University, Tainan 70101, Taiwan
²Taiwan Consortium of Emergent Crystalline Materials, National Science and Technology Council, Taipei 10601, Taiwan
³Program on Key Materials, Academy of Innovative Semiconductor and Sustainable Manufacturing, National Cheng Kung University, Tainan 70101, Taiwan

^*Contact author: cslue@mail.ncku.edu.tw

Phys. Rev. Research 7, 033251 – Published 15 September, 2025

DOI: https://doi.org/10.1103/81tx-2mc6

Abstract

Vanadium-based kagome metal of $Sc V_{6} S n_{6}$ has been of current interest as it features unique charge density wave (CDW) ordering accompanied by a structural phase transition, indicating the importance of lattice distortion for the onset of CDW order. To unveil the role of each individual atomic site for the phase transition, we employed a local probe through the nuclear magnetic resonance (NMR) measurements in which the NMR signals from ${}^{45}{Sc}, {}^{51}V$ , and ${}^{119}{Sn}$ nuclei in both normal and CDW states were observed. From the comparison between the quadrupole splitting of ${}^{45}{Sc}$ and ${}^{51}V$ NMR satellite lines, a noticeable increase in the ${}^{45}{Sc}$ quadrupole frequency below the transition temperature was identified. The finding can be accounted for by the structural distortion mainly involving the displacement of Sc and Sn atoms along the crystal $c$ axis. From the analysis of the temperature dependences of the NMR shift, we quantitatively obtained the change in the electronic states for each atom associated with the phase transition. In particular, we demonstrated a marked reduction in the V $3 d$ density of states at the Femi level, which can be rationalized as a manifestation of the structural transition. Remarkably, we resolved three ${}^{119}{Sn}$ NMR resonance lines corresponding to three nonequivalent crystallographic Sn sites and therefore estimated the variation in the $5 s$ electronic states of each Sn atom in $Sc V_{6} S n_{6}$ .

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References (58)

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Phys. Rev. Research 7, 033251– Published 15 September, 2025

Vol. 7, Iss. 3 — September - November 2025

Received 18 March 2025
Accepted 27 August 2025

DOI: https://doi.org/10.1103/81tx-2mc6

Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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Role of atomic site for the phase transition in kagome lattice compounds: A case study of $Sc V_{6} S n_{6}$ by NMR hyperfine interactions

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Role of atomic site for the phase transition in kagome lattice compounds: A case study of ScV6Sn6 by NMR hyperfine interactions

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References (58)

Role of atomic site for the phase transition in kagome lattice compounds: A case study of $Sc V_{6} S n_{6}$ by NMR hyperfine interactions