Abstract
The recent discovery of a charge density wave order at the wave vector in the kagome metal has created a mystery because subsequent theoretical and experimental studies show a dominant phonon instability instead at another wave vector . In this paper, I use first-principles total energy calculations to map out the landscape of the structural distortions due to the unstable phonon modes at , , and present in this material. In agreement with previous results, I find that the distortions due to the instability cause the largest gain in energy relative to the parent structure, followed in order by the and instabilities. However, only two distinct structures occur due to this instability, which are separated by 6 meV/f.u. The instability at results in three distinct structures separated in energy by 5 meV/f.u. In contrast, six different distorted structures are stabilized due to the instability at , and they all lie within 2 meV/f.u. of each other. Hence, despite a lower-energy gain, the condensation at could be favorable due to a larger entropy gain associated with the fluctuations within a manifold with larger multiplicity via the order-by-disorder mechanism.
- Received 22 August 2023
- Accepted 3 January 2024
DOI:https://doi.org/10.1103/PhysRevMaterials.8.014006
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