Graphene band structure Matlab code

In summary, the code provided calculates the 3D band structure of graphene using preset parameters including the coloumb and hopping integrals, lattice constant, and k-vectors. The resulting energy bands are plotted in a rectangular first Brillouin zone, despite graphene's true first Brillouin zone being hexagonal.
  • #1
Mohammad-gl
24
3
I have this code for 3D band structure of graphene but i can't understand why while graphene first brillouin zone is hexagonal but here a rectangle form of first brillouin zone is used?E0 = 0; % coloumb integral
V = -2.7; % hopping integral [eV]
acc = 1.41; % c-c bond length [Angstrom]
lattice = acc*sqrt(3); % Lattice constant
% Creating necessary k-vectors
kx = linspace(-2*pi/(lattice),2*pi/(lattice),100);
ky = linspace(-2*pi/(lattice),2*pi/(lattice),100);
[k_x,k_y] = meshgrid(kx, ky);
% Energy values with the preset parameters

energy_mesh1 = (E0 + V*sqrt(1 + (4.*((cos(k_y/2*lattice)).^2)) + (4.*(cos(sqrt(3)/2*lattice*k_x)).*(cos(k_y/2*lattice)))));

energy_mesh2 = (E0 - V*sqrt(1 +(4.*((cos(k_y/2*lattice)).^2)) +(4.*(cos(sqrt(3)/2*lattice*k_x)).*(cos(k_y/2*lattice)))));% Plotting
surf(k_x, k_y, real(energy_mesh1));
hold on
surf(k_x, k_y, real(energy_mesh2));
colormap('jet');
shading interp
hx = xlabel('k_x');
hy = ylabel('k_y');
hz = zlabel('E(k)');
 
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  • #2
plotting purposes only, the hexagonal part is in the energy bands themselves.
 

What is graphene and why is its band structure important?

Graphene is a single layer of carbon atoms arranged in a hexagonal lattice. Its unique electronic properties, such as high electrical and thermal conductivity, make it a promising material for various applications. The band structure of graphene, which describes the energy levels of its electrons, is crucial in understanding and predicting its properties.

What is Matlab and why is it commonly used for graphene band structure calculations?

Matlab is a programming language and software environment commonly used in scientific research and engineering. It is particularly useful for analyzing and visualizing data, making it a popular tool for studying the band structure of graphene. Its powerful numerical computing capabilities and user-friendly interface make it a preferred choice for many scientists.

What parameters are needed to run a graphene band structure calculation in Matlab?

To run a graphene band structure calculation in Matlab, you will need the lattice constant, the hopping energy parameter, and the number of atoms in the unit cell. These parameters can be obtained from experimental data or from theoretical calculations.

How can I plot the band structure of graphene using Matlab?

To plot the band structure of graphene using Matlab, you will need to define a suitable Brillouin zone and the appropriate reciprocal lattice vectors. You can then use the provided graphene band structure code, which utilizes the tight-binding approximation, to calculate and plot the energy levels of graphene.

Is there a way to modify the graphene band structure code in Matlab for other materials?

Yes, the graphene band structure code in Matlab can be modified for other materials by adjusting the hopping energy parameters and the Brillouin zone. However, the tight-binding approximation may not be suitable for all materials, so it is important to consult relevant literature and make necessary modifications to the code for accurate results.

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