[Pw_forum] Fw: defect formation energy

[ali kazempour]

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

--- On Fri, 9/18/09, ali kazempour <kazempoor2000 at yahoo.com> wrote:

From: ali kazempour <kazempoor2000 at yahoo.com>
Subject: defect formation energy
To: forum at democritos.it
Date: Friday, September 18, 2009, 5:31 AM


Hi
for study of point defect ,  i do relax calculation and obtain positive defect formation energy while by vc-relax i gain negative. ?
what is the difference between positive and negative formation energy? waht is the physical reasons?
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


      


      
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