Please, ignore my last reply. It had to be sent to private email of someone
else.
I am not sure whether I understand your inquiry. But, I just guess that you
would like to make sure about using supercell approach for injecting impurity
with a certain concentration. In this case, the answer is yes, and you need to
create an appropriate supercell. The concentration of the impurity depends on
the lattice parameter(s) of the supercell. Larger supercell results in lower
concentration. To find the desired lattice parameter of the supercell, you
would start from the smallest supercell, and try to calculate your favorite
physical quantities. If your calculated quantities are not close to the
corresponding experimental values, then make the supercell larger, and try
again to compare your new results with the experimental values. You can
gradually increase the supercell and trace the behavior of your calculated
results with respect to the largeness of your created supercells compared to
the experimental values. In this way, you will hopefully find the most suitable
supercell for your case.
Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys. :+98-0311-793 2435
Office :+98-0311-793 4176
Fax No. :+98-0311-793 4800
E-mail :sjalali at phys.ui.ac.ir
:sjalali at sci.ui.ac.ir
:sjalali at mailaps.org
:saeid.jalali.asadabadi at gmail.com
:s_jalali_a at yahoo.com
Homepage :http://sci.ui.ac.ir/~sjalali
www :http://www.ui.ac.ir
/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:[email protected]] On Behalf Of Mouna Mesbahi
Sent: Friday, January 20, 2012 4:07 PM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] (no subject)
I have already tried the dituted semicondictors please i want to ask you if it
is obliged to pass by the generation of supercelle to add the impurity
thank you in advance
cordially mouna Mesbahi
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