semi-classical molecular dynamics relaxation with LAMMPS using REBO for intralayer graphene and registry-dependent Kolmogorov-Crespi-type interlayer interactions; hBN layers kept rigid/flatLAMMPS
Settings
fixed layershBN layers fixed in flat configuration
moire length nm13.4
twist angles deg{"tbg":1.05,"hbnbottom":0.53}
relaxation targetfull in-plane and out-of-plane relaxation
lattice constants nm{"hBN":0.2503,"graphene":0.246}
strain on hBN percent0.14
interatomic potentials{"grapheneinterlayer":"RDKC","grapheneintralayer":"REBO","C-BstrengthrelativetoC-C":0.6,"C-NstrengthrelativetoC-C":2}
Conditions
context:structural relaxation for commensurate supercells
atomistic tight-binding electronic-structure calculation, local density of states via recursion/Lanczos, optical conductivity via tight-binding propagation method, and direct diagonalization for eigenvalues/eigenstatescustom tight-binding codeTBPM
Settings
temperature K300
broadening methodTBPM
cutoff distance nm
