Thanks a lot Prof. Delamora for your reply.
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
wrote:
#yiv7308072348 P
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 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
Your case.in1 file is not correct.
The error occurs when it tries to read EF in the second line of case.in1
in columns 11-26.
Make sure that in this range a valid EF is given, but not some text.
Am 28.04.2019 um 01:10 schrieb nader:
Dear Prof. Blaha,
I am able to do the scf and DOS and
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