Density functional theory .xyz structure of interstitial group V dopants in Si relaxed at the DFT/PBE level of theory with the GPAW code. Includes Bi, Sb, As, and P dopants.

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

application/zip

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

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