SUMMARY
The forum discussion focuses on the tight binding band structure of graphene, highlighting discrepancies between tight binding and DFT calculations, particularly at the Gamma (0,0) point in the first Brillouin zone (FBZ). It is established that the conduction and valence bands in tight binding should be symmetric about the Dirac point, while DFT results show asymmetry, with the valence band being flatter. To address this, incorporating a small next-nearest-neighbor coupling can help reproduce the observed asymmetry. The discussion also references the Dresselhaus-Dresselhaus book for further insights on basis states.
PREREQUISITES
- Tight binding model for electronic band structure
- Density Functional Theory (DFT) calculations
- Understanding of the first Brillouin zone (FBZ)
- Familiarity with the Dresselhaus-Dresselhaus framework on nanotubes
NEXT STEPS
- Research the impact of next-nearest-neighbor coupling in tight binding models
- Explore the differences between DFT and tight binding band structure calculations
- Study the properties of hexagonal Boron Nitride in electronic structure calculations
- Examine the implications of non-orthogonal basis states in DFT calculations
USEFUL FOR
Researchers and students in condensed matter physics, materials scientists, and anyone involved in computational modeling of graphene and related materials.
