2026/08/04 by Fabián Jofré-Parra, Debankita Ghosh, Enrique Muñoz
Physics and Astronomy · #cond-mat.mtrl-sci
arxiv created 2026/08/04 · arxiv updated 2026/08/05
Reliable determination of elastic properties in topological semimetals is essential for understanding strain-related effects, but is often hindered by methodological and computational limitations. In this work, we combine first-principles phonon calculations with an elastic continuum model to determine the elastic properties of Weyl semimetal TaAs. The sound velocities extracted from the acoustic phonon branches are used to obtain the full set of elastic moduli, which show good agreement with previously reported values in the literature. From these results, we derive standard elastic parameters such as bulk, shear, and Young's moduli, and the Poisson ratio. This approach highlights a computationally efficient alternative to conventional strain-based methods, avoiding the need for large supercells when shear is applied, and thus possible strain-induced inconsistencies in the electronic basis, while providing a possibility to connect with experimental characterizations (e.g. Raman or Brillouin-Mandelstam scattering) of the lattice dynamics in Weyl semimetals.