There is no direct way to make a thin film using the Wien2k, but you can simulate your slab input using wien2k . For that you need to make your cell (Either manually or using some softwares with required orientation) with the proper vacuum region. When your input geometry is ready, make the structure file of Wien2k considering the P1 space group.
Dear Dibya,
I can help you to make a thin film using wien2k code. Please tell me which structure and material you want to investigate. I am waiting for your message.
Respected Dr. Jaffar.
First of all many thankxs for your response and Wish you a very happy New Year (2014).
Actually I am willing to study the layer of some half-metallic compound(fcc) like (Co2MnSi,Co2FeSI etc) deposited over glass substrate or on other bulk material substrate.
And also wants to learn how to deposit an intermediate layer of metals between the two substrates.
Looking for your kind help.
With regards
D. P. Rai
You can construct a thin film model using Material Studio, then export with cif format.
When you using Wien2k, there is a script called cif2struct, which can transfer cif file to
.struct file
Thanx Dr. Wu.
But I dont know what is this Material Studio is it an external package software?
with regards
Material Studio is another first principle software, It contains a lot of useful tools,
here is the main page of it http://accelrys.com/products/materials-studio/
You can easily make thin films using the wien2k. Let me know if you have gotten any assistant yet.
Best.
In wien2k, you can use the structeditor tool that needs octave to run to construct surfaces, thin films, slabs, etc.
hi Dibya
1- which material you want to make a film.
2- for example you want to make film of Fe, than take iron BCC and than which plane,
like Fe(111) surface.
3- there are panelty of software for making thin film. After you can convert it into your .struct input file.
4- also when you got say Fe 111 structure put a vacume of more than 10 A
5- done, run relaxation and scf and than get band dos etc.
6- one suggestion, take any old paper on surface with wien2k, reproduce it..
best
yasir
Dear Dr. Yasir
Thank you very much for your help and suggestions.
With regards
Hello
Any one can prepare for our group a tutorial about how to construct a thin film of chromium Cr in 100 plane
Welcome all to our group
https://www.facebook.com/groups/wien2k.Algeria/
Hello
Some one please help me.
I have made surface successfully using octave but now there is a problem of structure optimization.
How to optimize (for example) 101 surface of TiO2?