[Wien] How to force a particular charge state

[Peter Blaha]

>             Thanks for your reply reg. Co+3 substitution in ZnO. But still I have some additional queries as following.
>
> 1) By removing an electron from case.in2c, how do I ensure that the electron removed is from the Co atom (and not from Zn).

Do the scf-cycle and check (partial DOS), where the Zn states and the Co states are.

> 2) If there are more than one Co atom in the cell, how do I tag the Co+3 atom and differenciate it from the rest of Co+2 atoms?

Again, first check what comes out.

For a localized 3d TM impurity in an oxide you will need anyway GGA+U calculations.

With GGA+U you can force certain states by constraining a particular density-matrix (case.dmatup/dn),
x orb -up/dn,  runsp -orbc

In any case: I guess Co3+ in ZnO will only be generated if you have O-vacancies ....

>
>
>
> Thanks,
> Negi
>
>
>
>
>
>
> ----- Forwarded Message -----
> From: "Rocquefelte" <xavier.rocquefelte at cnrs-imn.fr>
> To: "A Mailing list for WIEN2k users" <wien at zeus.theochem.tuwien.ac.at>
> Sent: Saturday, March 2, 2013 3:07:08 PM
> Subject: Re: [Wien] How to force a particular charge state
>
>
>
> You should first check where are the Co(d) states in the DOS.
> If the Co(d) states are at the Fermi level, you simply have to do the following:
>
> 1. Remove one electron in the case.in2(c) file (line 2 / column 2)
>
> 2. Add a background charge "-1" in the mixer in order to have charge neutrality (line 1 / column 2)
>
> ------------------ top of file: case.inm --------------------
> MSEC3 -1.d0 YES (PRATT/MSEC1/3/MSR1/a bg charge (+1 for additional e), NORM
> 0.2 MIXING GREED
> 1.0 1.0 Not used, retained for compatibility only
> 999 8 nbroyd nuse
> ------------------- bottom of file ------------------------
>
> After the scf calculation, check the DOS and partial charges to insure that you have stabilized the Co(3+) charged state.
>
> Best Regards
>
> Xavier
>
>
>
>
> Le 3/2/2013 8:45 AM, dileep at jncasr.ac.in a écrit :
>
>
> Hello users,
>
> In Wien2k I want to study Co doped ZnO and I want to force the Co atom to be in the Co3+ charged state instead of Co2+ and run the scf. How will I do that?
>
> -Thanks
>   Dileep Krishnan
>   c/O Dr. Ranjan Datta,
>   ICMS, JNCASR,
>   Jakkur, Bangalore.
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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