If not by construction, the system should be fully relaxed.
The substitutional or vacancy defect is realized by replacing or removing one atom contained in the supercell.
Interstitial defects are created by adding an atom at positions located in the space between regular lattice sites.
If not by construction, the system should be fully relaxed.
The substitutional or vacancy defect is realized by replacing or removing one atom contained in the supercell.
Interstitial defects are created by adding an atom at positions located in the space between regular lattice sites.