__  ___       _        __     __                         _         
  /  |/  /___   (_)____ _/_/ ___/ /__ __ ___  ___ _ __ _   (_)____ ___
 / /|_/ // _ \ / // __// -_)/ _  // // // _ \/ _ `//  ' \ / // __/(_-<
/_/  /_/ \___//_//_/   \__/ \_,_/ \_, //_//_/\_,_//_/_/_//_/ \__//___/
                                 /___/                                

This allows you to track the movements of moiré sites obtained by classical molecular dynamics simulations performed with the LAMMPS package. A movie can also be created using the code.

The code computes the interlayer separation between two layers of a moiré material for every time step and then follows the motion of the maximum of the interlayer separation. The maximum of the interlayer separation implies one moiré site per moiré unit cell and is associated with the most unfavourable stacking. By tracking the movements of the moiré sites, we compute the velocity and mean-square-displacements with time.

The examples are provided for a system containing WS2 and WSe2 (see WS2WSe2 folder)

Coming soon...

This code uses python3 (tested on python3.9),

• matplotlib,
• numpy,
• scipy
• mpi4py

Please email me @Imperial or @gmail if you have any questions or have found any bugs.

If you use the codes for your work, consider citing the paper for which the code was developed:

@misc{rossi2023phasonmediated,
      title={Phason-mediated interlayer exciton diffusion in WS2/WSe2 moir\'e heterostructure}, 
      author={Antonio Rossi and Jonas Zipfel and Indrajit Maity and Monica Lorenzon and Luca Francaviglia and Emma C. Regan and Zuocheng Zhang and Jacob H. Nie and Edward Barnard and Kenji Watanabe and Takashi Taniguchi and Eli Rotenberg and Feng Wang and Johannes Lischner and Archana Raja and Alexander Weber-Bargioni},
      year={2023},
      eprint={2301.07750},
      archivePrefix={arXiv},
      primaryClass={cond-mat.mtrl-sci}
}