Compute subband structure of graphene

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SUMMARY

The discussion focuses on calculating the subband structure of graphene nanoribbons using the tight-binding model, specifically for Zigzag chains. Two methods are presented: diagonalizing the Hamiltonian \( H = H_0 + H_{10} \cdot \exp(i k_x) + H_{01} \cdot \exp(-i k_x) \) and a second method depicted in an attached image. While both methods yield similar dispersion relations, a horizontal shift occurs in the first method when the hopping energy \( t \) is modified to \( t \cdot \exp(i\phi) \), leading to confusion regarding the underlying cause. The discussion also touches on transitioning from armchair to zigzag configurations and incorporating magnetic terms into the Hamiltonian.

PREREQUISITES
  • Tight-binding model for graphene
  • Diagonalization of Hamiltonians
  • Understanding of dispersion relations
  • Complex exponential functions in quantum mechanics
NEXT STEPS
  • Explore the implications of changing hopping energy in tight-binding models
  • Investigate the differences in subband structures between armchair and zigzag graphene nanoribbons
  • Learn about incorporating magnetic terms in Hamiltonians for nanostructures
  • Study the effects of phase factors on eigenvalue calculations in quantum systems
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Researchers and students in condensed matter physics, materials science, and quantum mechanics, particularly those focused on graphene nanostructures and their electronic properties.

Isaac.Wang88
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There’re 2 ways to calculate the subband structure of graphene nanoribbon using tight-binding model, for Zigzag chain:
The first one is to diagonize the Hamiltonian $H = H_0 + H_10*exp(i*k_x) + H_01*exp(-i*k_x)$ and obtains the eigenvalues.
The second method is just diagonize the Hamiltonian in Untitled-1.jpg.
The Hamiltonians derived by the methods above are slightly different, but they have the same graph of the dispersion relation.
The question is, when I change the hopping energy t to t*exp(i*φ), here φ is any value you like, the graph plotted by the first method has been shifted horizontally while the graph of the second method remains the same. This is why it confuses me, I don’t know what’s wrong in here…

P.S. The attached figures are my dispersion relation of armchair nanoribbon when φ=pi/4, number of atoms N=16 using those two methods respectively. I don’t know why the plot has been shifted horizontally by using the first method…

Thank you very much
 

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Last edited:
Isaac.Wang88 said:
There’re 2 ways to calculate the subband structure of graphene nanoribbon using tight-binding model, for Zigzag chain:
The first one is to diagonize the Hamiltonian $H = H_0 + H_10*exp(i*k_x) + H_01*exp(-i*k_x)$ and obtains the eigenvalues.
The second method is just diagonize the Hamiltonian in Untitled-1.jpg.
The Hamiltonians derived by the methods above are slightly different, but they have the same graph of the dispersion relation.
The question is, when I change the hopping energy t to t*exp(i*φ), here φ is any value you like, the graph plotted by the first method has been shifted horizontally while the graph of the second method remains the same. This is why it confuses me, I don’t know what’s wrong in here…

P.S. The attached figures are my dispersion relation of armchair nanoribbon when φ=pi/4, number of atoms N=16 using those two methods respectively. I don’t know why the plot has been shifted horizontally by using the first method…

Thank you very much
Isaac.Wang88 said:
There’re 2 ways to calculate the subband structure of graphene nanoribbon using tight-binding model, for Zigzag chain:
The first one is to diagonize the Hamiltonian $H = H_0 + H_10*exp(i*k_x) + H_01*exp(-i*k_x)$ and obtains the eigenvalues.
The second method is just diagonize the Hamiltonian in Untitled-1.jpg.
The Hamiltonians derived by the methods above are slightly different, but they have the same graph of the dispersion relation.
The question is, when I change the hopping energy t to t*exp(i*φ), here φ is any value you like, the graph plotted by the first method has been shifted horizontally while the graph of the second method remains the same. This is why it confuses me, I don’t know what’s wrong in here…

P.S. The attached figures are my dispersion relation of armchair nanoribbon when φ=pi/4, number of atoms N=16 using those two methods respectively. I don’t know why the plot has been shifted horizontally by using the first method…

Thank you very much
thanks for nice answer,can you tell me that when we are changing from armchair to zigzag ,what will happen?
How we can the magnetic term in my Hamiltonian ,which is of the order of n by n matrix in block form.
regards
 

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