Bandgap Phase Diagram (ternary) work flow chart

Reads the unfolded WAVECAR file (e.g. WAVECAR_spinor1.f2b) and creates the database (.json format) for all P*/S*/conf* unfolded valence band (VB) and conduction band (CB).

• Calculates Γ, L, X and one other symmetrically equivalent unfolded k-points set having the highest BW from the unfolded VB and CB.
• One can use either the symmetry avareged BW or Maximum amount of BW. Note that, during biaxial strain you are inherently destroying the symmetry.
  So, for biaxial strain taking the symmetry averaged BW might not be a good idea.
• If all the BWs are less than a cutoff BW then redefine VB and CB.
• Checks for higher CBs sequentially until the cutoff condition is satisfied.
• Checks for lower VBs sequentially until the cutoff condition is satisfied.
• If none of CBs (VBs) satisfy the cutoff criteria then the redefinition is neglected.
• Collects the bandgap, nature of bandgap (direct or indirect), BWs [CBBW@VBMpos, VBBW@VBMpos, CBBW@CBMpos, VBBW@CBMpos].
  • D: Direct bandgap at the Gamma point.
  • I: Indirect bandgap with VBM at the Gamma point.
  • i: Indirect bandgap with VBM at k-point other than Gamma point.
  • ID: Indirect bandgap with enough BW(given by cutoff) for the direct transition.

• Reads the database (e.g. .json).
• Calculate bandgap (redefined), standard error in bandgap (redefined), DIT (with error).
• Plot bandgap vs strain.
• Plot bandgap phase diagram (with or without error)
• Bandgap heatmap
• DIT points
• DIT fits
• Generates the html file for web interactive plot.