High-throughput Density-Functional Perturbation Theory phonons for inorganic materials
ORAL
Abstract
The knowledge of the vibrational properties of a material is of key importance in understanding a variety of physical phenomena. For instance, the phonon spectrum of a material contains all the information to describe the dynamic of its constituent atoms in the harmonic approximation. However, detailed exper- imental values of the full phonon spectrum are available for a limited number of materials and this hinders the possibility of performing large scale analysis of vibrational properties and their derived quantities. Moving to a larger scale with density functional perturbation calculations, however, requires the presence of a robust framework to handle this challenging task. In light of this, we automatized the phonon calculation and applied the result to the analysis of the convergence trends for several materials. This allowed to identify and tackle some common problems emerging in this kind of simulations and to lay out the basis to obtain reliable phonon band structures from high-throughput calculations. We then ap- plied our framework in order to calculate the full phonon band structures and density of states for a large number of semiconductor compounds, as long as their derived quantities.
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Presenters
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Guido Petretto
- IMCN, Université Catholique de Louvain
- Universite Catholique de Louvain