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

[Stefano Baroni]

calculate the first moment of the DOS, using some arbitrary cutoff at  
the low- and high-energy sides of the d bands, as assigned by visual  
inspection. The second moment would give the width (kind of). SB

On Apr 4, 2008, at 5:20 AM, Fan Yang wrote:

>
>  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.
> ======================================
> 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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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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