First-principles calculations on commensurate twisted bilayer graphene structures to evaluate symmetry-related atomic/electronic behavior.
Settings
focusinterlayer structure and low-energy electronic symmetry
notesLarge-scale first-principles calculations comparing commensurate structures.
systemtwisted bilayer graphene
symmetry classesD6, D3
twist angle range deg0, 10
Molecular dynamics simulations used to evaluate the generalized stacking-fault energy and compare the energetics of distinct commensurate twisted configurations.
Settings
notesMD energies reported to be identical within numerical precision for the two high-symmetry configurations.
systemtwisted bilayer graphene
observablegeneralized stacking-fault energy
symmetry classesD6, D3
twist angle range deg0, 10
Analytical configuration-space formalism and symmetry analysis of twisted bilayer graphene interlayer Hamiltonians.
Settings
notesUsed to derive the rigid shift between configuration-space grids and the universal small-angle behavior.
systemtwisted bilayer graphene
formalismconfiguration space
symmetry focusD6, D3