Hi, Ali.
I learned from some literature that Only ion-relaxation should be done if
you want to examine defects' properties. You can find a book " Theory of
Defects in Semiconductors" which has thorough discussion over this issue .
Hope help.
Regards
On Thu, Aug 20, 2009 at 8:27 PM, ali kazempo
In data 20 agosto 2009 alle ore 14:27:40, ali kazempour
ha scritto:
> I make 72 atom supercell to study the effect of vacancy on defect
> formation energy. If I remove one atom do I run vc-relax or relax
> calculation only? I mean is this concentratio(1/72=0.013) high that
> affect the la
Hi,
It's not easy to tell unless you do your own test. Try to do your
calculation with many different concentration (increase the size of cell)
and compare the properties that are well-known (bondlength, formation
energy...).
In practice, the concentration of vacancies maybe about ZERO, my point i
Dear All
I make 72 atom supercell to study the effect of vacancy on defect formation
energy. If I remove one atom do I run vc-relax or relax calculation only? I
mean is this concentratio(1/72=0.013) high that affect? the lattice constant
also or not?
thanks a lot
?
Ali Kazempour
Physics depart
