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</o:shapelayout></xml><![endif]--></head><body lang=EN-US link=blue vlink=purple><div class=WordSection1><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Please, ignore my last reply. It had to be sent to private email of someone else.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>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.<o:p></o:p></span></p><div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Sincerely yours,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>S. Jalali<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Saeid Jalali Asadabadi,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Department of Physics, Faculty of Science,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>University of Isfahan (UI), Hezar Gerib Avenue,<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>81744 Isfahan, Iran.<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Phones:<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Dep. of Phys. :+98-0311-793 2435<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Office :+98-0311-793 4176<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Fax No. :+98-0311-793 4800<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>E-mail :sjalali@phys.ui.ac.ir<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :sjalali@sci.ui.ac.ir<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :sjalali@mailaps.org<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :saeid.jalali.asadabadi@gmail.com<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'> :s_jalali_a@yahoo.com<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>Homepage :http://sci.ui.ac.ir/~sjalali<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>www :http://www.ui.ac.ir<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<o:p></o:p></span></p><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p></div><p class=MsoNormal><span style='font-size:11.0pt;font-family:"Calibri","sans-serif";color:#1F497D'><o:p> </o:p></span></p><div><div style='border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0in 0in 0in'><p class=MsoNormal><b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'>From:</span></b><span style='font-size:10.0pt;font-family:"Tahoma","sans-serif"'> wien-bounces@zeus.theochem.tuwien.ac.at [mailto:wien-bounces@zeus.theochem.tuwien.ac.at] <b>On Behalf Of </b>Mouna Mesbahi<br><b>Sent:</b> Friday, January 20, 2012 4:07 PM<br><b>To:</b> wien@zeus.theochem.tuwien.ac.at<br><b>Subject:</b> [Wien] (no subject)<o:p></o:p></span></p></div></div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal style='background:white'><span style='color:black'>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<br><span class=hps>thank you in advance</span><br><span class=hps>cordially</span> <span class=hps>mouna</span> <span class=hps>Mesbahi</span><o:p></o:p></span></p></div></div></div></body></html>