[Wien] about how to decide the bacground charge

[Kevin Jorissen]

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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