Dear Chol-Jun Yu,
the method is explained in detail in:
A.A. Stekolnikov, J. Furthmueller, and F. Bechstedt, Phys. Rev. B 65, 115318
(2002).
Try to read this first.
Kind regards
Ruslan
2008/11/17 Chol-Jun Yu [EMAIL PROTECTED]
Dear all,
could anyone teach me how to calculate the surface
Dear all,
could anyone teach me how to calculate the surface energy of Si, or Ge
surface, of which one side is passivated by hydrogen? As you know, in
this case, we have two surfaces, Si surface and H surface, which makes
me confusing to calculate the surface energy.
Any comments are
Hi Jafar,
I've done a convergence study for a SiC surface and Ni[100], but I guess
the general features will be the same, quite independently of the
material. The nice thing about siesta is that vacuum layers come virtually
for free, as opposed to plane-waves calculation.
So, maybe the first
To find the surface energy you need to do a series of calculations with
different amount of layers. Surface energy will converge to some value
for bigger amount of layers.
E_slab_of_n_layers = {E(n) - n [E(n) - E(n-1)]} / 2Surface_areas
See as example
Hello Siesta Users
I want to know how we can we calculate the surface energy.
I am doing calculations on zinc blende PtN. I have Pt terminated and N
terminated surfaces, how I will know that which surface is energetically
favorable.The number of layers are different in each case.
Can any
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