[Wien] about how to decide the bacground charge

[Kevin Jorissen]

So what is it that you want to do?  Remove a Ti atom and replace it by a
Nd3+ ion?  In that case a background charge of -3 in case.inm will keep the
unit cell neutral.


Kevin.

----- Original Message -----
From: "Yushan Wang" <wys at UDel.Edu>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, July 07, 2003 5:35 PM
Subject: Re: [Wien] about how to decide the bacground charge


> 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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