[Wien] calculation on neutral or charged defect

[Yushan Wang]

Dear users,
please help me to decide what is the background charge for the following
example: Nd doped TiO2 ( anatase), here the Nd substitutes for the Ti
atom, and the Nd's electron structure is 4s2 4p4 4d10 4f4 5s2 sp6 6s2, and
Ti and O's electron structure are 3s2 3p6 3d2 4s2, and  1s2 2s2 2p4,
respectively.

thanks

yushan

On Sun, 6 Jul 2003, Stefaan Cottenier wrote:

>
> > how to operate the lapw to calculate, for example, the Cu doped CdS, with
> > the Cu being neutral and negatively charged? here the Cu substitutes for
> > the Cd.
>
> 1. The doping: with supercells.
>
> 2. The charge: add the wanted charge in the top line of case.inm (see UG,
> mixer).
>
> Stefaan
>
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