Using background charge
Moderator: bguster
Using background charge
I am interested in studying defect clusters in yttria stabilized zirconia. Basically, I need to have 2 yttrium atoms to create 1 oxygen vacancy. But 2 yttrium atoms make my configurations complicated, I am wondering if I can add only 1 yttrium atom to create a vacancy and neutralize the system by a background charge? I made a supercell (A) with 30 Zr, 2 Y and 63 O, an another one (B) with 31 Zr, 1 Y and 61 O and +1 background charge. I didn't relax the systems, the first system had a total energy of -956 eV, and system B had a total energy of -1039 eV. (I did not adjust for the chemistry). Can I say that these systems are the same? Thanks.