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 doped cluster. Considering that V has one electron more than Ti, can I say that that the oxidation state of vanadium is the same of Ti (4+) and that the V electron is confined near its nucleus? Are there examples where the excess electron of a dopant are yeld to the TiO2 matrix instead of being confined around the dopant?
Best regards, Giacomo Rossi, P.h.d student from Department of Physics and Astronomy, Bologna University, Bologna, Italy. _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
