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 -- Paolo Giannozzi, Democritos and University of Udine, Italy
