This is an example of atomic Green's function solving for graphene's phonon transmission. Below are the detailed steps.
- Calculate harmonic force constant using phonopy. ----> FORCE_CONSTANTS
- Convert SPOSCAR files to lammps format (data file) and divide the system into five regions (left lead1, left lead0, scattering region, right lead0, right lead1) according to your system. ----> layer_map
- Run the script hm.py to obtain the interaction matrix.
- Run the script agf.py to obtain the phonon transmission.
- There are good reference links here. (https://github.com/brucefan1983/AGF-phonon-transport and https://github.com/araghukas/agf/tree/main/agf)
- Any discussion is welcomed. (email: [email protected])
- Warning! Warning! Warning! This is just an example of the phonon Green's function.