Hey everyone,
when I am calculating the projection of a bulk bandstructure on a SBZ and then surface states in a further slab calculation, what do I use as the reference energy to match both?
Fermi energy is wrong because of occ. surface states, valence band top is hard to identify in the slab calculation (also because of surface states).
Thx,
Hendrik
reference energy
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bentmann
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reference energy
Last edited by bentmann on Sat Apr 14, 2007 4:19 am, edited 1 time in total.
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user
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reference energy
This may give you an idea: for DOS one usually shifts one of the two curves by a small amount so as the bottom of the valence band (or any band that doesn't change in going from one to another) matched.
Last edited by user on Sat Apr 14, 2007 4:41 pm, edited 1 time in total.