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Dear All,

To compare the band structures of different atomic structures (with different numbers of atoms per unit cell) of the same compound, one should:

1/ get band structures for the structures in their respective unit cell, then make the comparison (e.g., effective masses)

OR

2/ carry out calculations using supercells which have the same number of atoms per supercell for all the structures, get band structure projected on the supercell Brillouin zone (simple cubic, for instance), then make the comparison.

Could you please me which is the correct way? I appreciate your help.

Thanks.

both approaches are correct, but it (2) is of course much easier to make the comparison, because at least the number of bands will be the same and you just have to care about the projections to a different BZ.

Thanks, admin. That helps!