Workflow of el-ph calculation#
Note
To perform the workflow for electron-phonon related properties (including thermoelectric properties), velph command can be particularly helpful in managing the required calculations. For instance, it can generate VASP inputs for supercells with displacements as well as the parameters needed to incorporate the long-range dipole contribution in electron-phonon interactions. Additionally, it enables monitoring of both electronic and phonon band structures.
Minimal calculation steps#
(Phelel) Generate supercell structures with atomic displacements based on the initial unit cell.
(VASP) Perform calculations on these supercell structures to obtain local potentials and PAW strengths under the applied atomic displacements.
(Phelel) Gather VASP results and compute derivatives of the local potentials and PAW strengths with respect to the atomic displacements.
(VASP) Use these derived quantities to calculate electron–phonon interaction strengths and related properties, such as:
Electrical conductivity
Seebeck coefficient
Electrical thermal conductivity
Additional steps (Optional)#
Before step 4
Electronic band structure and density of states calculations
Dielectric constant and Born effective charge calculations
Phonon band structure calculations
After step 4
Lattice thermal conductivity calculations needed to compute the thermoelectric figure of merit