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  • Introduction
  • Installation
  • Getting started
    • 1. Input file format
    • 2. Output files guidelines
    • 3. Accuracy
    • 4. Band structure calculation
      • 4.1. Example: band structure of silicon
      • 4.2. Band structure plot
      • 4.3. User-defined k-point lines
      • 4.4. Standard k-point lines
      • 4.5. Band structure decomposition
      • 4.6. Bravais lattices and irreducible Brillouin zones
    • 5. Band unfolding calculation
    • 6. Berry-curvature
    • 7. Boundary conditions (Poisson’s equation)
    • 8. DFT+U
    • 9. Density of states calculation
    • 10. DFPT
    • 11. Hybrid functionals
    • 12. Mulliken charge calculation
    • 13. Linear combination of atomic orbitals (LCAO)
    • 14. Parallel calculation
    • 15. Phonon calculation (finite displacement)
    • 16. Potential calculation
    • 17. Structure relaxation calculation
    • 18. Spin-DFT
    • 19. Scanning Tunneling Microscopy
    • 20. Wannier function calculation
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  • Input reference
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RESCU
  • Getting started
  • 4. Band structure calculation

4. Band structure calculation

In this section, we go through a silicon band structure calculation.

  • 4.1. Example: band structure of silicon
  • 4.2. Band structure plot
  • 4.3. User-defined k-point lines
  • 4.4. Standard k-point lines
  • 4.5. Band structure decomposition
  • 4.6. Bravais lattices and irreducible Brillouin zones
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