[Pw_forum] How to calculate the d-band center?

[Fan Yang]

 Dear everyone,
         Does anyone know how to calculate the d-band center of transition metals? According to the Friedel Model, the d-band is treated as a rectangular density of states centred on energy a with width W . However, the PDOS we obtained from calculation is usually irregular with sharp peaks, not a rectangular. Then comes to the question:  how to decide the range of d-band energy by applying rectangular model ?  how to get the d-band center from PDOS?
         Thanks inadvance.
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Fan Yang
PH.D Candidate in Electrochemistry                      
College of Chemistry and Molecular Science            
Wuhan University,430072,Hubei Province,China 
E-mail:shrek_826 at yahoo.com.cn
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