Dear Giacomo,
If the supercell is charge neutral which is the default, then one aims at
simulating a neutral substitutional defect with respect to Ti. In this case V
in 4+ oxidation state which corresponds in the naive fully ionic picture to V
losing 4 of its valence electrons to oxygen and
Dear QE users,
Studyng some Vanadium substitutional defects in a TiO2 matrix I have obtained
the cluster configuration using the vc-relax procedure. After that, I plotted
the charge density around the defect. I found that charge density around
Vanadium is higher than the one near Ti in non
