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<DIV><BR> Dear everyone,</DIV>
<DIV> 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 <SPAN style="FONT-STYLE: italic; FONT-FAMILY: Symbol">a </SPAN><EM>with width <SPAN style="FONT-STYLE: italic">W</SPAN></EM> . 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 <EM>range</EM> of d-band energy by applying rectangular model ? how to get the d-band center from PDOS?</DIV>
<DIV> Thanks inadvance.</DIV>
<DIV>======================================</DIV>
<DIV>Fan Yang</DIV>
<DIV>PH.D Candidate in Electrochemistry </DIV>
<DIV>College of Chemistry and Molecular Science </DIV>
<DIV>Wuhan University,<EM>430072</EM>,Hubei Province,China </DIV>
<DIV><EM>E-mail:shrek_826@yahoo.com.cn</EM></DIV>
<DIV>======================================</DIV>
<DIV></DIV></div><br>
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