[Pw_forum] substitution of positive charge into a negative charge.

[Mostafa Youssef]

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
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