Dear David, Thank you very much for your response and useful information.
Best regards, 2011/10/25 David Tompsett <dat36 at cam.ac.uk> > Hi Shamik, > > DFT+U can sometimes give a reasonable description of materials with some > charge transfer (possibly also some Mott) insulating character eg. NiO. But > it seems that in your case itinerant states are important to the band gap > and in that case using Hybrid functionals that include exchange between all > states (including itinerant ones) often helps eg. MnO. I think a full hybrid > functional set will come out in an upcoming version of Wien2k? > > Some references: > Tran et al. > PHYSICAL REVIEW B 83, 235118 (2011) > > Best, > David. > > 2011/10/25 shamik chakrabarti <shamikphy at gmail.com> > >> >> Dear wien2k users, >> >> We all know that LSDA (or GGA)+U can be used >> successfully for a Mott-Hubbard insulator. Anisimov et al. [PRL 99, 156404 >> (2007)] have described that for a charge transfer insulator we need to use >> LDA+DMFT for modelling their band structure properly. Now my question is : >> >> (1) Is their any option in wien2k by which we can use LDA+DMFT? >> >> (2) In our calculation after applying GGA+U (U for d orbital of TM) we saw >> that although there are a band gap between spin up & spin dn d DOS of >> transition metal, there are ligand (O p) DOS at Fermi Energy which is making >> our material metallic while experimentally it is an insulator [conductivity >> ~ 10^(-7)]. Here should we apply some value of U (say 0.15 Ry) for O p >> orbital also? >> >> (3) Any other advice regarding to this problem will be highly appreciated. >> >> Thanks in advance. >> >> yours faithfully, >> -- >> 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 >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > 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/20111025/098d91d1/attachment.htm>