Density functional theory molecular dynamics .xyz trajectory files of 9 selected group V dopant manipulation mechanisms modeled at the DFT/PBE level of theory with the GPAW code. Includes Bi and Sb dopants at multiple initial kinetic energies and kick directions.

density functional theory, first principles modeling, materials science, silicon, dopants

application/zip

Uncompress the zip file to access several .xyz trajectory files.

Any molecular dynamics visualization package can be used to visualize the trajectories, for example ASE ({link}https://wiki.fysik.dtu.dk/ase/ase/visualize/visualize.html{/link}).