PERTURBO has the following stable features:
- Phonon-limited carrier mobility, electrical conductivity and Seebeck coefficient
- Phonon-limited carrier mean free path and relaxation times
- Imaginary part of e-ph self-energy and e-ph scattering rates
- e-ph matrix elements for nonpolar and polar materials, and their Wannier interpolation
- Interpolated electronic band structure and phonon dispersion
- Ultrafast carrier dynamics with fixed phonon occupation
All the calculations above can be done as a function of temperature and doping, for nonpolar and polar materials.
Note: The current PERTURBO version supports norm-conserving and ultrasoft pseudopotentials.
A brief summary of the PERTURBO calculation modes with the required input files can be found in the Interactive workflow section. For a detailed description of each calculation mode, please refer to the qe2pert.x and perturbo.x tutorial sections.