[Pw_forum] problem with layer dos

Giuseppe Mattioli giuseppe.mattioli at ism.cnr.it
Mon Dec 9 11:01:48 CET 2013

Ok, you've been eventually able to set up a correct GaN wurtzite structure. But why do you expect that a GaN monolayer embedded in  vacuum is a 
semiconductor? Now that you have understood the structure, you should read at least few of the (many...) theoretical and experimental papers written 
on GaN bulk and surfaces. If I am allowed for further advice, calculations are not easy shortcuts to skip everything else.
As I said above, there are tons of related papers. You may want to start with this one, which can tell you something interesting about bulk GaN and 
semiconductor simulations

C. G. Van de Walle and J. Neugebauer; J. Appl. Phys. 2004, 95,



On Friday 06 December 2013 20:55:53 Halima Zaari wrote:
> i have generate the input of one layer with vaccum 40bohr.the struture
> visualized in xcryden appear to be correct but from the dos i can 't have
> semicondutor behavior.
>  it is correct this input?
> thank you in advance.any comment will be helpfull for me

- 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                            
   v. Salaria Km 29,300 - C.P. 10                
   I 00015 - Monterotondo Stazione (RM)          
   Tel + 39 06 90672836 - Fax +39 06 90672316    
   E-mail: <giuseppe.mattioli at ism.cnr.it>
   ResearcherID: F-6308-2012

More information about the users mailing list