[Pw_forum] The corresponding electronic state of the band gap.
zhaohscas at yahoo.com.cn
Thu Aug 21 15:37:52 CEST 2008
I now doing some study on BaHfO_3 with uspp scheme. The states
Ba 5s2 5p6 6s2, Hf 5d2 6s2 and O 2s2 2p4 were treated as valence
I also found that following paper has done some researches on BaHfO_3:
In th 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?
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
Xinjiang Technical Institute of Physics and Chemistry
Chinese Academy of Sciences
GnuPG DSA: 0xD108493
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