Dear Users In an Oxygen-Vacancy of a supercell of TiO2, how should I set supercell charge? For one O-vacancy is it +2 or neutral?
In experimental works, oxygen separated and goes to the infinity with minus charge or it is in neutral radical form? Regards David Foster _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
