[Wien] How to prepare a thin-film-on-a-substrate structure?

[sjalali at phys.ui.ac.ir]

There is a facility, stucteditor provided by Robert Laskowski, for creating
surfaces and substrates. The structeditor works under octave. 
You can do as follows to create a surface:
s1=loadstruct("case.struct")
s2=makeprimitive(s1) % it is necessary to create primitive unit cell
n=[111] % n is normal vector in lattice coordinate. You can select any
desired direction
s3=makesurface(s2, n, 0, 26, 20) % 0 refers to an atom which should be in (0
0 0), 26 refers to the thickness of the material, vec refers to vacuum layer
showstruct(s3) % to see what you have created

After creating the substrate you can deposit the addlayers.

Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.   :+98-0311-793 2435
Office                  :+98-0311-793 4176
Fax No.              :+98-0311-793 4800
E-mail                 :sjalali at phys.ui.ac.ir
                             :sjalali at sci.ui.ac.ir
                             :sjalali at mailaps.org
                             :saeid.jalali.asadabadi at gmail.com
                             :s_jalali_a at yahoo.com
Homepage       :http://sci.ui.ac.ir/~sjalali
www                  :http://www.ui.ac.ir
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-----Original Message-----
From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Sanjeev K.
Srivastava
Sent: Saturday, January 21, 2012 8:15 AM
To: A Mailing list for WIEN2k users
Subject: [Wien] How to prepare a thin-film-on-a-substrate structure?

Dear Wien2k users

I want to prepare a structure of CuO (monoclinic) thin film on LaAlO3 (cubic
perovskite) substrate. Is it possible to do so in Wien2k? If yes, how?

Best regards

Sanjeev

--
Dr. Sanjeev Kumar Srivastava
Assistant Professor
Department of Physics and Meteorology
Indian Institute of Technology Kharagpur Kharagpur 721302 India

Ph.:     0091-3222-283854 (Office)
         0091-3222-283855 (Residence)
Mobile:  0091-9735444091
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