The name of each folder corresponds to the figure shown in the paper.
There are four kinds of calculations:
(1) DFT calculations with package based on the plane wave basis function-CASTEP (version 17.21)
Input files: input.cell (initial atomic structure and kpoint settings), input.param (parameter settings)
Output files: output, output.geom (atomic structure after structure relaxation), bands (for plotting the bandstruture)
Note: For fig. 3, fig. 4 and fig. S5, the structure relaxations were done by using CASTEP. Then the optimised atomic structures were used in ONETEP to get the files of spectral function and charge density.
(2) LS-DFT calculations with package based on the NGWFs-ONETEP(version 4.5.15.4)
Input files: input
Output files: output, bands (for plotting the bandstruture), spectral_function.dat (for plotting the effective bandstruture within the first Brillouin zone of the primitive cell)
Note: VBM, CBM, Flat_band-1 and Flat_band-2 in folder Fig-S5 are cube files to plot the charge density.
(3) Monte Carlo simulation
Parameter setting:
x = 0.1
Temperature = 800 K
Supercell size= 120x120
Interaction energy= -125.79 meV
Run 20000 cycles to reach the thermal equilibrium
(4) Post-processing package-BoltzTrap, read the output files (output and bands) from electronic spectroscopy calculation in CASTEP.
conductivity_parallel.dat (conductivity along the direction parallel to the line)
conductivity_perpendicular.dat (conductivity along the direction perpendicular to the line)
ratio_conductivity.dat (ratio=conductivity along the direction parallel to the line/conductivity along the direction perpendicular to the line)
Note: The lattice vectors of the supercell has been rotated to suit the setting of BoltzTrap for getting the conductivities along the directions we interested.
Note: The j-dependent pseudopotentials were used in the calculations with spin-orbit coupling.