06.05.2013 09:36, Yasir Ali wrote:
I am intending to calculate optical properties of superlattice of ZnO
and CdO i.e. ZnO/CdO/ZnO.
Please tell me how to generate structure file of this system
Dear Yasir Ali,
To make a correct model for a research takes 80 % of time. This is why
nobody is able to answer you. Only general words:
1. Make a calculation of bulk ZnO, check that all properties that you
are interested in are correctly obtained.
2. Make command "x supercell" and obtain a larger cell. Repeat
calculation for it, adjust the calculation parameters.
3-4. The same for CdO
5. Decide from your task which surfaces you are interested in: (100),
(111), (110) or some different. Maybe they are different for ZnO and CdO
(I don't know their structure but you must).
6. Again play with supercell in order to make two desirable structures.
Maybe you'll have to do just other symmetries like hexagonal in case of
a cubic crystal in (111) direction. Check all intermediate structures
through images in Xcrysden. If you are lucky and their structure is the
same, and surfaces are simply fitting, for example, (100) for both, you
can simply change atoms Zn for Cd in such a way that you have layers
with desirable thickness. If they are thick enough, it is better to take
different interlayer distances inside the layers of ZnO and CdO.
Nevertheless, in both cases you'll have to make a relaxation of the
lattice. And so on and so forth.
If you are not lucky and their structures absolutely differ, the most
interesting thing starts, only paper and pencil will help you.
Best wishes
Lyudmila Dobysheva
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