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Identifying interestitials and antisites in irradiated SiC

Hi developers,

Recently I use Wigner-Seitz (WS) module to identify antisites and interestitials of Si and C atoms in SiC and have problems about it. My problem is:

I select "output_displaced = True" to export positions of Si interestitials (SiI). The positions of SiI can be classified as three types: 1) Two or more Si atoms on one C site, but there is no C atoms on C site.  One Si atoms on same C site is antisite Si_on_C, and the other Si atoms on the same C site is SiI. 2) One or more Si  atoms on one C sites, and C atoms on C sites is nonzero. In this case, all Si atoms are SiI. 3) Two or more Si atoms on one Si site. In this case, one Si atom on each Si site is lattice Si atom, and the others is SiI. The SiI in case 2 is easy to be picked, but the SiI atoms in case1 and 3 cannot be selected because there is no way to distinguish them either from Si_on_C or from Si lattice atoms.  Would you please help me solved it. Thank you very much!

Hi Pan,

have you seen that in Atoms mode, the Wigner-Seitz modifier also outputs two particle properties called Site Index and Site Identifier for each each atom, specifying the index and the unique identifier (if present) of the site to which the atom has been assigned. This information allows you to subsequently identify which atom has left its original site and which one has been there before - e.g. by comparing the  Particle identifiers of the displaced configuration with the respective Site identifiers.

-Constanze

Dear Constanze,

Than you for your helpful advice, the problem was solved effectively.

Best wishes,

Pan

 

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