Origin of competing charge density waves in kagome metal ScV_6Sn_6
arxiv(2024)
摘要
Understanding competing charge density wave (CDW) orders in the bilayer
kagome metal ScV_6Sn_6 remains a challenge. Experimentally, upon cooling,
short-range CDW order with the wave vector
𝐪_2=(1/3,1/3,1/2) is observed, which is
subsequently suppressed by the condensation of the long-range CDW order
𝐪_3=(1/3,1/3,1/3) at lower temperature. In
conflict with these observations, theoretical calculations overestimate the
transition temperature by a few thousand Kelvin and incorrectly predict the
𝐪_2 CDW order to be the ground state. Here, we develop a theory of
CDW order in ScV_6Sn_6 based on anharmonic phonon-phonon calculations
combined with density functional theory. We predict a temperature-driven phase
transition from the high-temperature 𝐪_2 CDW to the
low-temperature 𝐪_3 CDW order, fully explaining experimental
observations. Additionally, we clarify that both multi-phonon effects and
semi-core electron states play a crucial role in stabilizing the
𝐪_3 order. Finally, we construct a phase diagram of the competing
CDWs in the lattice parameter space and demonstrate that the out-of-plane
lattice parameter plays a pivotal role in manipulating the competing CDWs in
ScV_6Sn_6, motivating us to propose compressive bi-axial strain as an
experimental protocol to stabilize the 𝐪_2 CDW order. Our work
provides a full theory of CDWs in ScV_6Sn_6, rationalizing experimental
observations and resolving ealier discrepancies between theory and experiment.
Overall, our work contributes to the wider effort of understanding CDWs in the
kagome metal family.
更多查看译文
AI 理解论文
溯源树
样例
生成溯源树,研究论文发展脉络
Chat Paper
正在生成论文摘要