[Wien] Thin film calculation

 

[Wien] Thin film calculation

DibyaR Prakash Sun, 22 Dec 2013 20:20:58 -0800

What is the procedure to make a thin film and to do its calculation in
wien2k? Can any one provide me the procedure?

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Re: [Wien] Thin film calculation

Gavin Abo Mon, 23 Dec 2013 03:23:11 -0800

Create a structure (case.struct) that mimics the thin film; a common approach seems to be to construct a supercell of an isolated slab in vacuum with two free surfaces. Then, calculate the electronic and structural properties as usual. [3. on page 3 of http://www2.fizik.usm.my/tlyoon/research/ferroelectrics.pdf]

If you do a search, you will likely find other slab (or supercell) models that you might consider [e.g., slide 6 ofhttp://msc.psu.edu/events/2007wien2kworkshop/saul.pdf]

Also, see the previous post:

http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07218.html

In particular, I think the post is referring to slide 31 Supercells and 33 Surfaces of "Introduction to the WIEN2k code (P.Blaha)" at:

http://www.wien2k.at/reg_user/textbooks/WIEN2k_lecture-notes_2013/

However, you will also likely find the FAQ[http://www.wien2k.at/reg_user/faq/supercells.html] and the Wien2k usersguide useful.

On 12/22/2013 9:20 PM, DibyaR Prakash wrote:

What is the procedure to make a thin film and to do its calculation in wien2k? Can any one provide me the procedure?