Dear Prof. Peter Blaha, Thank you very much for your reply. I got my answer.
with best regards, On Tue, Jun 26, 2012 at 11:19 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>wrote: > Yes, U depends on the type of atom, but of course also on the specific > compound. > For metallic Fe the U should be in the range of 0-2 eV at most, for some > insulating compound with very localized states, it may go up to even 4-6 > (maybe even 8) eV. > > Am 26.06.2012 06:42, schrieb shamik chakrabarti: > >> Dear wien2k users, >> >> We generally choose the value of U by fitting it with >> experimental band gap or by calculating it through linear response >> method. Now my question is that whether U is element specific or depends >> on the composite in which the element reside? (*if I consider same >> >> magnetic configuration for all the composites I am referring here...as >> antiferromagntism do produce a band gap even without applying any U*) >> >> >> To make it more clear, say for Fe d, I have seen in literature, people >> have used U=4.5 to 5 eV......in some of our calculation we have even >> used U=6 eV for Fe d to obtain better electronic structure having closer >> match with experimental observation. Hence it looks that U for Fe d >> orbital can have value ranging from 4.5-6 eV...& that mean U is not >> element specific rather it depends on the composite in which the element >> exist (I again want to insist that if I consider same magnetic >> configuration for all the composites). Am I right? >> >> with regards, >> >> -- >> Shamik Chakrabarti >> Senior Research Fellow >> Dept. of Physics & Meteorology >> Material Processing & Solid State Ionics Lab >> IIT Kharagpur >> Kharagpur 721302 >> INDIA >> >> >> ______________________________**_________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > > > ______________________________**_________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at <Wien at zeus.theochem.tuwien.ac.at> > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Shamik Chakrabarti Senior Research Fellow Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120626/00605ba2/attachment.htm>