[Wien] (no subject)

[sjalali at phys.ui.ac.ir]

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

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E-mail                 :sjalali at phys.ui.ac.ir

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                             :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

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From: wien-bounces at zeus.theochem.tuwien.ac.at [mailto:wien-bounces at zeus.theochem.tuwien.ac.at] 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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