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Topics - rruisan

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Good afternoon!

I'm working on the analytical part of the changes in the curvature in graphene using DOS, but for that I have to learn physics on the plane, where I like to use the simulation as it is very interesting.

Where generate a flat graphene sheet containing 54 carbon atoms, to plot the energy compared to DOS gives me the following image (see DOS-DFT).

Furthermore Tight Binding model is an approximation to nearest neighbors periodically, where you have a Hamiltoniao where the diagonalized gives us the eigenvalues ​​which has been corroborated by the experimental part (taken from reference articles), we have that graph of the density of states on energy gives us (see Dos-Dirac.jpg), where you can appreciate the Dirac points where the dirac point enclosed in a box (this can be seen with the zoom where the arrow points) .

My question is why in the two images that I show can not see a similarity in the two approaches to get a sense that both are equal, or if there is any way that the simulation with DFT, can visualize the Dirac points and find that energy is linear for flat graphene as shown Dos-Dirac.jpg. Then I need to do?

Now to make the slightly curved graphene. For explanations of other pots of Ander Blom and Umberto Martinez, disclose that is only an approximation because it is not considered an accurate topology and parameters. So that by optimizing the geometry, it resulted in the plane.

  Is there any way to put the correct parametriazación and the exact topology for the shape of the graph Dos.jpg? in which case you can, as you can do? in order to see if there are any changes in the graphical DOS with curvature. Sorry if this is very basic for you, but still have not found the answer I'm looking into articles.

Another question, How can calculate the magnetic susceptibility as a function of temperature using DFT? Thanks in advance for directing me!

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General Questions and Answers / TubeBuilder.py
« on: April 11, 2014, 01:08 »
Buenos días, una disculpa por redactar en español no soy muy bueno escribiendo en ínlges. Trate de usar TubeBuilder.py pero para eso me pedia tener el Twister.py el cual baje y lo deje en la carpeta de quantuwise/atk-13.8/vnl/lib/phyton-2.7/sites-packages donde también deje TubeBuidler.py  lo quise abrir con Builder-Add-from files, pero no se pudo abrir y me sale la siguiente inidicación


No supported configurations in file:
/home/richie/QuantumWise/atk-13.8.1/vnl/lib/python2.7/site-packages/TubeBuilder.py

Les agradecería su orientación, para poder usar el modo gráfico o si alguien me puede enviar la extesión .CIF. Gracias de antemano.

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Hello to all!

Anyone can guide me, how can I recreate the Gaussian function, where the graphene made ​​and let me know their Cartesian Coordinates. Thanks in advance!


Under the image of what I would like to build with graphene.

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Hello, I have a question of how to build the "Moebius.py" example that comes in quantumwise page for graphene. When trying to build I get this:

An error occurred
The Following Error was generated During execution of the program:
No module named Twister
If the message is not clear or is the Error Caused by VNL itself, Please report the issue to QuantumWise, and make sure to include the traceback (click "Show Details ...") and the script.

When I show details I get:

Traceback (most recent call last):
   File ". \ Zipdir \ NL \ GUI \ DnD \ MimeData.py", line 286, in _textTypes
   File ". \ Zipdir \ NL \ NanoLanguage \ ScopeExecuter.py", line 76, in execute
NLScopeExecutionError: No module named Twister

If someone could explain in detail how to solve the problem, I'm not an expert in the use of this. Thanks in advance.

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