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 > ====================================== > > You rock. That's why Blockbuster's offering you one month of > Blockbuster Total Access, No > Cost._______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype) Please, if possible, don't send me MS Word or PowerPoint attachments Why? See: http://www.gnu.org/philosophy/no-word-attachments.html -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20080404/439b2427/attachment.htm
