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!
