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 ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? 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://www.democritos.it/pipermail/pw_forum/attachments/20091030/c2e528d4/attachment.htm
