[Wien] about how to decide the bacground charge

[Yushan Wang]

hi
usually the Nd ion is +3, so, when Nd substitutes for the Ti, then the
total charges in TiO2 is not balanced. I wanna to know how to decide the
background charge in this case.

yushan

On Mon, 7 Jul 2003, Kevin Jorissen wrote:

> why a background charge?  Aren't these the normal (neutral) configurations
> for Nd, Ti and O?
>
> Kevin.
>
> ----- Original Message -----
> From: "Yushan Wang" <wys at UDel.Edu>
> To: <wien at zeus.theochem.tuwien.ac.at>
> Sent: Monday, July 07, 2003 6:14 AM
> Subject: [Wien] about how to decide the bacground charge
>
>
> >
> >
> >  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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