[Wien] question about high-lying states

Kejin.Zhou zhoukj at ihep.ac.cn
Sat Apr 8 12:07:42 CEST 2006


Dear all,
    I want to know 4p unoccupied states' DOS of transition metal compounds such as MnO2 from DFT calculation. But I don't know how to set the energy window to see it in DOS. Can anyone give me some advice? By the way, as we know 3d-4p mixing will occur in noncentrosymmetric environment for 3d tansitional metal compounds, is it possible to quantitatively analysis 3d-4p mixing from wien?
   Thanks.


Sincerely yours,
Zhou Ke jin

       
 




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