Dear wien2k users,
In order to investigate the surface of compounds with zinc- blend structure, I
want to construct a thin film of these compounds.I don't have any information
about constructing thin films of these kinds of materials such as GaAs, InP and
so on.Could you please tell me how I can
Dear users
I am trying to calculate the electronic and magnetic properties of a cubic
Heusler alloy thin film. I use a k-mesh of 20*20*20 for bulk state calculation.
For constructing of its thin film the "number of cells in x,y and z direction"
were selected as 1*1*2 respectively and 20 bohr f
A snapshot of your structure and an enclosed structure file will be
helpful. One possible reason for metallic occupancy could be due to
dangling bonds. A proper selection of the surface plane can help to
eliminate them.
Oleg
On Tue, Mar 25, 2014 at 9:34 AM, mourad boujnah wrote:
> Dear Users an
Dear Users and P. Blaha,
I need help about the thin film.
I tried more than one to compute the density of state of thin film, but I
have metallic dos. I do it again in the case of AlN nano-sheet with the
same parameters as it mentioned in the link below but I get the same problem
http://www.scienc
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/f
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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Am 27.08.2012 15:03, schrieb yedu kondalu:
> Dear all,
>
> So far, we are dealing with bulk material (crystalline solids) properties
> such as electronic structure and optical properties using wie
Dear all,
So far, we are dealing with bulk material (crystalline solids)
properties such as electronic structure and optical properties using
wien2k.
Now, we are trying to calculate same properties for thin films. As a
first step, we need to generate case.struct for the thin film.
For this, we hav
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