[Pw_forum] ZnO

ali kazempour kazempoor2000 at yahoo.com
Thu Jul 23 14:47:30 CEST 2009


Dear all
I obtain U from linear response that implemented in espresso for ZnO  bulk. But the differences   between 
d(alpha)/d(n) - d(alpha)/d(n0)
is very large. For d(alpha)/d(n)=463.43 and for 
d(alpha)/d(n0) = 69.05.
Is it because that the d orbital for Zn is full or has another reason/
Thanks a lot
 Ali Kazempour

Physics department, Isfahan University of Technology

84156 Isfahan, Iran.            Tel-1:  +98 311 391 3733

Fax: +98 311 391 2376      Tel-2:  +98 311 391 2375


      
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090723/f826064b/attachment.htm 


More information about the Pw_forum mailing list