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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