PrimitiveCell

Contents

• Set up the primitive cell
  • Geometric properties
  • Create empty cell
  • Add orbitals
  • Add hopping terms
  • Dump the model
• Band structure and DOS
  • Band structure
  • Density of states
• Build complex primitive cells
  • Construct graphene nano-ribbon
  • Remove orbitals and hopping terms
• Slater-Koster formulation
  • Create cell and add orbitals
  • Find and add hopping terms
  • Check the results
• Spin-orbital coupling
  • Create cell without SOC
  • Add SOC
  • Check the results
• Interfaces
  • Wannier90
  • LAMMPS
• Parameters fitting
  • Auxialiary functions and classes
  • Fitting the parameters
• Response functions
  • Dynamic polarization and dielectric function
  • AC conductivity
  • Notes on system dimension
• Z2 topological invariant
  • Auxiliary functions
  • Evaluation of Z2
• Spin texture
  • Spin texture
  • Spin-resolved band structure
  • Orbital order
• Chern number and Berry curvature
  • Chern number
  • Berry curvature