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

[Winfred Mulwa]

Dear all,
I am working on Ti02, doped with Nd3+ as well as Tm3+ . When i put the
dopant in the Ti site, the formation energy is between -1 and +1 eV. When i
put the dopant in the O site, the formation energy is very high at 634 eV.
please someone help me, what could be the cause of this high formation
energy.
Kind regards
Mulwa Winfred.
D Phil Student, Computational Material Science Group,
University of the Free State - QwaQwa,
South Africa.
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