Tight-binding models

Handbook

Computational protocol for creation and parameterization of tight-binding model

File formats

• Tight-binding Hamiltonian
• Initialization files: lattice geometry, TB Hamiltonian

Data files: lattices

Here HS = highest symmetry

• [gra] Honeycomb lattice of HS (p6/mmm, graphene)
• [hon] Honeycomb lattice with inversion (p-1)
• [A7L] Honeycomb lattice with HS buckling (p-3m1, blue phosphorene)
• [hex] Triangular lattice of HS (p6/mmm)
• [tri] Triangular lattice with inversion (p-1)
• [dia] Tetrahedral lattice of cubic HS (Fd-3m, diamond)
• [K4] K4 lattice of HS (I4132)
• [K4o] K4 lattice with orthorhombic cell (I212121)

Data files: nearest neighbor models

• [hon] Honeycomb lattice with inversion
• [tri] Triangular lattice with inversion
• [K4o] K4 lattice with orthorhombic cell
• [tet] Tetrahedral lattice

Data files: high-symmetry models

• [gra] Graphene lattice (graphene π-system)
• [graB] Graphene lattice bonds (graphene σ-VB)
• [graAB] Graphene lattice atoms and bonds (blue phosphorene VB)
• [diaB] Diamond lattice bonds (diamond VB)
• [K4] K4 lattice

© 2022 Andriy Zhugayevych