[Wien] Need help to generate unit cell for semiconductor heterostructure

[Lawal Mohammed]

Thanks a lot Prof. Laurence Mark  and Delamora.I will study more and report back if there is any problem.
With kind regards.
Lawal 

 

    On Monday, April 29, 2019, 1:27:18 AM GMT+8, Laurence Marks <L-marks at northwestern.edu> wrote:  
 
 To generate such a superstructure you need to work out (aided by experiment) the relevant epitaxial relationship between the two, then create the appropriate nxm 2D semicoherent interface and extend in the third direction to a periodic structure.
This is a complex problem in bicrystallography. If you do not understand the terms above, enter "semi coherent interfaces" into Google and start reading!

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Sun, Apr 28, 2019, 17:23 delamora <delamora at unam.mx> wrote:

I suppose that you have TiO2 rutile, and ZnO rocksalt, so what do you mean by one layer?Also, they have very different unit cell parameters TiO2; 4.57, 4.57, 2.93, ZnO; 3.81, so how can you put them one on top of the other?

Let me rewrite the question. We want to make a heterostructure of TiO2/ZnO, just two layers for now. Your response is highly appreciated.
Kind regards
Lawal



On Sunday, April 28, 2019, 7:01:09 AM GMT+8, delamora <delamora at unam.mx> wrote:

 Dear Developers and Users,
I need your help to generate unit cell of a semiconductor structure of two layers of different materials. Any hint is highly appreciated.....................................Your question is not clear... There are many possibilitiesDo you want to put two layers? What materials do you want to put? Maybe you put two semiconductors, but together they are not semiconductors
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190429/ab0288c2/attachment.html>