Dear all, 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 states.
I also found that following paper has done some researches on BaHfO_3: http://dx.doi.org/10.1016/j.physleta.2008.04.015 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? Sincerely yours, -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> Xinjiang Technical Institute of Physics and Chemistry Chinese Academy of Sciences GnuPG DSA: 0xD108493 2008-8-21 __________________________________________________ ????????????????????????????? http://cn.mail.yahoo.com
