Tight-binding Hamiltonian with distance-dependent Slater-Koster parametrization; sparse diagonalization of the Hamiltonian for commensurate moiré supercells; calculation of eigenenergies, eigenvectors, bandwidth/IDOS trends versus twist angle and buckling.
Settings
modeltight-binding
bucklingperiodic external buckling superlattice
magic angle deg1.2
unit cell atoms9,076
included effectsintralayer nearest-neighbor hopping, interlayer hopping up to sixth-order nearest neighbors, no atomic relaxation, spin-degenerate states omitted
twist angle familycommensurate p=1, odd q
reference energy window meV-5, 5
magic angle commensurate pair1, 55
moire length in lattice constants47.6
Conditions
context:modeled_buckled_tbg
validation:{"quantities":["flat-band emergence in buckled graphene superlattices"],"references":["Li et al.","Wang et al."],"techniques":["STM/STS"],"source_type":"literature_experimental_data"}
Tight-binding Hamiltonian with distance-dependent Slater-Koster parametrization; sparse diagonalization of the Hamiltonian for commensurate moiré supercells; calculation of eigenenergies, eigenvectors, bandwidth/IDOS trends versus twist angle and buckling.
Settings
modeltight-binding
bucklingperiodic external buckling superlattice
magic angle deg1.2
unit cell atoms9,076
included effectsintralayer nearest-neighbor hopping, interlayer hopping up to sixth-order nearest neighbors, no atomic relaxation, spin-degenerate states omitted
twist angle familycommensurate p=1, odd q
reference energy window meV-5, 5
magic angle commensurate pair1, 55
moire length in lattice constants47.6
Conditions
context:modeled_buckled_tbg
validation:{"quantities":["flat-band emergence in buckled graphene superlattices"],"references":["Li et al.","Wang et al."],"techniques":["STM/STS"],"source_type":"literature_experimental_data"}
Tight-binding Hamiltonian with distance-dependent Slater-Koster parametrization; sparse diagonalization of the Hamiltonian for commensurate moiré supercells; calculation of eigenenergies, eigenvectors, bandwidth/IDOS trends versus twist angle and buckling.
Settings
modeltight-binding
bucklingperiodic external buckling superlattice
magic angle deg1.2
unit cell atoms9,076
included effectsintralayer nearest-neighbor hopping, interlayer hopping up to sixth-order nearest neighbors, no atomic relaxation, spin-degenerate states omitted
twist angle familycommensurate p=1, odd q
reference energy window meV-5, 5
magic angle commensurate pair1, 55
moire length in lattice constants47.6
Conditions
context:modeled_buckled_tbg
validation:{"quantities":["flat-band emergence in buckled graphene superlattices"],"references":["Li et al.","Wang et al."],"techniques":["STM/STS"],"source_type":"literature_experimental_data"}
Tight-binding Hamiltonian with distance-dependent Slater-Koster parametrization; sparse diagonalization of the Hamiltonian for commensurate moiré supercells; calculation of eigenenergies, eigenvectors, bandwidth/IDOS trends versus twist angle and buckling.
Settings
modeltight-binding
bucklingperiodic external buckling superlattice
magic angle deg1.2
unit cell atoms9,076
included effectsintralayer nearest-neighbor hopping, interlayer hopping up to sixth-order nearest neighbors, no atomic relaxation, spin-degenerate states omitted
twist angle familycommensurate p=1, odd q
reference energy window meV-5, 5
magic angle commensurate pair1, 55
moire length in lattice constants47.6
Conditions
context:modeled_buckled_tbg
validation:{"quantities":["flat-band emergence in buckled graphene superlattices"],"references":["Li et al.","Wang et al."],"techniques":["STM/STS"],"source_type":"literature_experimental_data"}