<html><body><div style="color:#000; background-color:#fff; font-family:arial, helvetica, sans-serif;font-size:10pt"><div><span>Thanks alot </span><font face="Arial" size="2">Lyudmila Dobysheva</font></div><div style="color: rgb(0, 0, 0); font-size: 13px; font-family: Arial; background-color: transparent; font-style: normal;"><font face="Arial" size="2"><font size="2">Its mean that i should leave the idea of sup<font size="2">erlattice calculations<font size="2"> at least for some time.</font></font></font><br></font></div><div> </div><div style="text-align:left;"><span style="font-size:medium;"><br></span></div><div style="text-align: left;"><span style="font-size:16px;">Regards: <br>Yasir Ali<br><br></span></div><div style="text-align: left;"><br></div> <div style="font-family: arial, helvetica, sans-serif; font-size: 10pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <hr size="1"> <font
face="Arial" size="2"> <b><span style="font-weight:bold;">From:</span></b> Lyudmila Dobysheva <lyuka17@mail.ru><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Wednesday, May 8, 2013 2:23 PM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] How to Generate SuperLattice<br> </font> </div> <div class="y_msg_container"><br>06.05.2013 09:36, Yasir Ali wrote:<br>> I am intending to calculate optical properties of superlattice of ZnO<br>> and CdO i.e. ZnO/CdO/ZnO.<br>> Please tell me how to generate structure file of this system<br><br>Dear Yasir Ali,<br><br>To make a correct model for a research takes 80 % of time. This is why <br>nobody is able to answer you. Only general words:<br>1. Make a calculation of bulk ZnO, check that all properties that you <br>are interested in are correctly
obtained.<br>2. Make command "x supercell" and obtain a larger cell. Repeat <br>calculation for it, adjust the calculation parameters.<br>3-4. The same for CdO<br>5. Decide from your task which surfaces you are interested in: (100), <br>(111), (110) or some different. Maybe they are different for ZnO and CdO <br>(I don't know their structure but you must).<br>6. Again play with supercell in order to make two desirable structures. <br>Maybe you'll have to do just other symmetries like hexagonal in case of <br>a cubic crystal in (111) direction. Check all intermediate structures <br>through images in Xcrysden. If you are lucky and their structure is the <br>same, and surfaces are simply fitting, for example, (100) for both, you <br>can simply change atoms Zn for Cd in such a way that you have layers <br>with desirable thickness. If they are thick enough, it is better to take <br>different interlayer distances inside the layers of ZnO and CdO.
<br>Nevertheless, in both cases you'll have to make a relaxation of the <br>lattice. And so on and so forth.<br>If you are not lucky and their structures absolutely differ, the most <br>interesting thing starts, only paper and pencil will help you.<br><br>Best wishes<br> Lyudmila Dobysheva<br>------------------------------------------------------------------<br>Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.<br>426001 Izhevsk, ul.Kirova 132<br>RUSSIA<br>------------------------------------------------------------------<br>Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)<br>E-mail: <a ymailto="mailto:lyu@ftiudm.ru" href="mailto:lyu@ftiudm.ru">lyu@ftiudm.ru</a><br> <a ymailto="mailto:lyuka17@mail.ru" href="mailto:lyuka17@mail.ru">lyuka17@mail.ru</a> (office) <a ymailto="mailto:lyuka17@gmail.com" href="mailto:lyuka17@gmail.com">lyuka17@gmail.com</a> (home)<br>Skype: lyuka17 (home), lyuka18
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