[Pw_forum] The corresponding electronic state of the band gap.
giannozz at democritos.it
Thu Aug 21 18:20:00 CEST 2008
Hongsheng Zhao wrote:
> In the abstract of the above paper, the authors said:
> Band structures show that BaHfO3 is a direct band gap between the occupied O 2p and unoccupied Hf d states.
> I just want to know how to decide the O 2p and Hf 5d as the the occupied and the unoccupied states corresponding to the band gap?
> In detail, in the above computation, the p states are comes from Ba and O simultaneously, so why can they only said the O 2p?
the above statement just means that the top of the valence band
is mainly composed of O 2p states, while the bottom of the
conduction band is mainly composed of Hf 5d states. You can
easily check if this is true using code 'projwfc.x'.
Disclaimed: I am not sure I understood what you mean,
and I know nothing about BaHfO3
Paolo Giannozzi, Democritos and University of Udine, Italy
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