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 -------------- next part -------------- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20111025/4cdfc7be/attachment.htm>