[Pw_forum] how to construct supercell for an fcc crystal compound

[Stefano Baroni]

The same way you would "by hands". First draw (physically with pencil and paper, or just mentally if you have a good 3D imagination) a zincblende crystal structure with many unit cells repeated in the three dimensions. Give different atoms different colors. ZnSe can be colored with just two colors (say, green and red, plus possibly black to draw bonds). Then highlight the atoms that you want to turn into impurities using a different color (say, blue), arranging them in periodic array (i.e. one every 2/3/you-name-it elementary cells). Which crystal structure has the artificial crystal you have built? The unit cell of this artificial crystal will be your unit cell: it will contain many atoms ... Do it by yourself: you will learn a lot ... (and it may be fun!) - SB

On Dec 15, 2011, at 9:19 AM, bamidele ibrahim wrote:

> Dear all,
>    I have been working on series of zinc blende semiconductors materials in recent time. 
> I am now interested in doping some of the compound with differents element in other to alter
> the crystal structures(i.e introducing impurities). I know i need to build a supercell for my compound but, 
> i don't understand how to do it. I went through all the examples files, but none was able to give the information. I will
> be delighted if you can all come to my aid. for example ZnSe with atomic position of (0,0,0) and (0.25,0.25,0.25). 
> How do i build a supercell for this compound?
>  
> Adetunji Bamidele Ibrahim
> Department of physics,University of Agriculture,
> Abeokuta, Ogun State,Nigeria.
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
http://stefano.baroni.me [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)

La morale est une logique de l'action comme la logique est une morale de la pensée - Jean Piaget

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