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Messages - marmotte

Pages: 1 2 3 [4] 5
46
Scripts, Tutorials and Applications / elastic constants
« on: September 26, 2012, 09:27 »
Dear ATK team,

Is it possible to have the elastic constant ( a general script ) or option Adds/On with ATK 12.2.2 ?

best regards,

47
Plugin Development / Re: Fun with graphene
« on: September 25, 2012, 16:06 »
Dear Anders,

Could you please provide some references of the mathematical formulas that you used for buckling, twisting and also tube wrapper. I'd like to have an estimation of the effect of the parameters such as angles.

Thx

48
Scripts, Tutorials and Applications / Re: script for calculating Seebeck coeffient, thermal conductance, and ZT
« on: September 25, 2012, 10:04 »
So we don't need electrodes for the transmission spectrum ?

49
Scripts, Tutorials and Applications / Re: script for calculating Seebeck coeffient, thermal conductance, and ZT
« on: September 25, 2012, 06:57 »
Dear all,
is it possible to have the thermoelectric properties for a nanosheet (modified byholes) from the transmission spectrum ? in this case what are the optimized parameters to have the transmission ( such as nA, nB etc...)

best

50
General Questions and Answers / Re: plot two or more optical spectrum
« on: September 24, 2012, 13:29 »
Dear Ander,

Now it's working, please avoid my last post.

best

51
General Questions and Answers / Re: plot two or more optical spectrum
« on: September 24, 2012, 13:05 »
Dear Anders,

Actually it is critical because I can't have the absorption ! how we can avoid the problem. all the optical properties are extracted from dielectric constant and this later is correct. I mean how to avoid this problem.

Best regards,

52
General Questions and Answers / Re: plot two or more optical spectrum
« on: September 24, 2012, 11:32 »
Dear ATK team,

I'm trying to get the absorption for my system. I've already calculated the dielectric constants and it is OK. My problem is when I apply the script of : http://www.quantumwise.com/documents/tutorials/latest/SiliconOptical/index.html/chap.Si.Band.html#sect1.running.si, I have RuntimeWarning: divide by zero encountered in divide.

I guess I have to change values in this script and this values must be extracted from optical spectrum. Could you please tell me what is the meaning

of the values in red, I mean what the corresponding values in the dielectric constant spectrum

ax.axis([180,1000,2.2,6.4])
ax.set_ylabel(r"$n$", size=16)
ax.tick_params(axis='x', labelbottom=False, labeltop=True)
ax = pylab.subplot(212)
ax.plot(l,alpha,'r')
ax.axis([180,1000,0,0.24])


Thx

53
Scripts, Tutorials and Applications / Re: script for calculating Seebeck coeffient, thermal conductance, and ZT
« on: September 24, 2012, 10:19 »
I mean by that : to calculate the thermoelectric properties from bandstructure without using transmission spectrum ?

54
Scripts, Tutorials and Applications / Re: script for calculating Seebeck coeffient, thermal conductance, and ZT
« on: September 24, 2012, 08:20 »
Dear ATK team,

I'm wondering if we can apply the script for thermoelectric  properties only from the transmission spectrum ? I'd like to know if we can get the thermoelectric properties with ATK using a simple procedure (that I want to  know ) ?

best

55
General Questions and Answers / Re: Brillouin zone for Nanosheets
« on: September 21, 2012, 15:28 »
Dear Anders,

Thank you very much. It is running now.

best  :D

56
General Questions and Answers / Re: Brillouin zone for Nanosheets
« on: September 21, 2012, 11:32 »
Dear Anders,

Thank you for your reply. I can accept that for Nanoribbons, we need only G-Z for the BZ. But let us imagine that I want to have the band structure of the nanosheet with a hole ( see the paper dx.doi.org/10.1021/jp2125069) how I can force the BS to consider the BZ of G-M-K-G ? I really need to get the BS for this BZ.
Best regards,

57
General Questions and Answers / Re: tutorials on the interfaces creation (building MTJ devices)
« on: September 18, 2012, 15:25 »
It look like an alloy FeCo doped  by B in interstitial position. Please see APPLIED PHYSICS LETTERS 89, 142507 2006, where  it is reported


" we use the supercell which consists of 11 layers of CoFe and 5 layers of MgO. The in-plane lattice constant is constrained to be that of bulk CoFe, a
=2.84 Å. Due to the lattice mismatch of 5.2%, the MgO is compressed in plane and this induces a volume conserving
tetragonal distortion of the barrier layer perpendicular to the plane of the fil m of about 4%. For the clean interface no B
an equilibrium Fe–O distance of 2.23 Å is found for the Fe terminated interface, while for the Co terminated interface
the Co–O distance is 2.16 Å. Ripples in the interfacial MgO i.e., the displacement of O atoms relative to the Mg atoms in the same atomic layer are less than 0.06 Å for both terminations"


58
General Questions and Answers / Re: tutorials on the interfaces creation (building MTJ devices)
« on: September 18, 2012, 14:39 »
Dear Anders,

Thank you very much !

Yes, I will appreciate of you can help me to build CoFeB/STO/CoFeB.

Best regards,


59
General Questions and Answers / Brillouin zone for Nanosheets
« on: September 18, 2012, 11:42 »
I have a question about the BZ of nano-sheet when we perform a BS calculation. I saw that some points are automatically selected by ATK suc as G, X, Z. For a nanosheet or graphene monolayer, what is the best BZ ? is it depending on the structure of the bulk, for example what its the correct BZ for ZnO nanosheet (constructed from a hexagonal ZnO) ? I have the same question for the nanoribbons ?

I will appreciate much your help.

(Moderator edit: Corrected spelling of Brillouin to help searching)

60
General Questions and Answers / HOMO-LUMO plots
« on: September 18, 2012, 11:32 »
Dear ATK team,

Thank you for your support. I'm making a good progress.

I have a question about HOMO-LUMO isosurface, I have a big system of more than 300 atoms ( nanoparticles). I would like to have their HOMO-LUMO. Following the tutorials, we should calculate the eigen state for a special quantum number. is it possible to have a script to have the quantum number of HOMO or LUMO  ?

Thx

Pages: 1 2 3 [4] 5