[Pw_forum] Oxidation state for dopants in TiO2

Giacomo Rossi giacomo.rossi34 at unibo.it
Tue Jan 19 15:20:41 CET 2016

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.

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