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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