Thank you so much. I appreciate your response. Kind regards.
On Tue, Oct 18, 2016 at 4:54 PM, Mostafa Youssef <[email protected]> wrote: > Dear Mulwa Winfred, > > Substituting cations such as Nd3+ on anion site (O-site) in TiO2 is not > expected to be favorable energetically. One good reason comes from the > simple ionic picture. Nd3+ will repel the surrounding Ti4+. > > However, in spite of this I doubt the value of 634 eV. Recall that > calculating the formation energy of Nd defects in TiO2 requires a reference > state for Nd; for example Nd2O3. > > Regards, > Mostafa Youssef > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Mulwa Winfred. D Phil Student, Computational Material Science Group, University of the Free State - QwaQwa, South Africa.
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