[Pw_forum] Determining Bandgap with DOS

Izaak Williamson izaakw89 at yahoo.com
Thu May 17 23:43:45 CEST 2012

Hello all,

I am trying to calculate the electronic bandgap for wurtzite ZnO using
the attached plot of DoS (E), where the Fermi level is represented by a vertical

dashed-line and EV represents the valence band maximum.

My question is, should I use EC1 or EC2 as my conduction band minimum?
If I use EC1, the bandgap is ~0.5eV but if I consider those states at
that point negligible and use EC2 then the bandgap is ~1.5eV. (NOTE:

the experimental bandgap is 3.36eV.)

Thanks for the help.
Izaak Williamson
Research Assistant
Physics Department
Boise State University
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