[Wien] Fwd: How to force a particular charge state

[pieper]

Hello Negi,

did yu read (and understand) the response of Peter Blaha in this mailing
list to your questions?

-------------------------------------------------------------------------------------------------------------
date 	Mo 07:20

    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 ....

------------------------------------------------------------------------------------




 

On Wed, 17 Apr 2013 10:05:04 +0530 (IST), devendranegi at jncasr.ac.in wrote:
> Dear wien2k users,
>                    I am studying Co+2 and Co+3 substitution in ZnO. In
>                    this context with xavier reply 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).
> 
> 2) If there are more than one Co atom in the cell then how do i ensure
> that which Co atom is going to be Co+3.  
> 
> 
> 
> 
> 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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-- 
Dr. Martin Pieper
Karl-Franzens University
Experimentalphysik
Universitätsplatz 5
A-8010 Graz
Austria
Tel. +43-316-380-8564