[Pw_forum] (no subject)

[Giuseppe Mattioli]

Are you sure that N atoms inserted into the ZnO lattice substitute Zn atoms? I 
would put the N atom at the O site, but you know what you're doing... 
Yours
Giuseppe Mattioli

On Thursday 29 October 2009 02:52:20 kajal jindal wrote:
> Hii,
>
> I am working on ZnO doped with Nitrogen .I have used 2*2*2 ZnO supercell
> ..If i replace 1 Zn atom by 1 N atom in that supercell,doped N atom does
> not make any bonds with the surrounding atoms even after optimizing the
> lattice constants and atomic positions..It remains at that position as an
> isolated atom only...So can anybody plz suggest me what should i do in this
> case????Also i want to know that whether  this will affect my band
> structure calculations???
>
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)


-- 
********************************************************
- Article premier - Les hommes naissent et demeurent
libres et ègaux en droits. Les distinctions sociales
ne peuvent être fondèes que sur l'utilitè commune
- Article 2 - Le but de toute association politique
est la conservation des droits naturels et 
imprescriptibles de l'homme. Ces droits sont la libertè,
la propriètè, la sùretè et la rèsistance à l'oppression.
********************************************************

   Giuseppe Mattioli                            
   CNR - ISTITUTO DI STRUTTURA DELLA MATERIA   
   v. Salaria Km 29,300 - C.P. 10                
   I 00016 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20091030/c2e528d4/attachment.html>