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

Winfred Mulwa mulwawinfred at gmail.com
Mon Oct 17 12:01:07 CEST 2016


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.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20161017/9f251833/attachment.html>


More information about the users mailing list