[Wien] Need advice for modeling the band gap in a charge transfer insulator

Dear Prof. Peter Blaha Sir, Thank you very much for your response. We are going to use it then for our next run. best regards, On Wed, Oct 26, 2011 at 12:18 PM, Peter Blaha wrote: > The material is ferrimagnetic and we have include that magnetic >> ordering by properly editing case.ins

[Wien] Need advice for modeling the band gap in a charge transfer insulator

Dear Prof. Peter Blaha Sir, The material is ferrimagnetic and we have include that magnetic ordering by properly editing case.inst file. Yes we have not tried mbj potential and that may be an alternative. Our calculation is going on a system having 56 atoms/supercell and it generally take aro

[Wien] Need advice for modeling the band gap in a charge transfer insulator

> The material is ferrimagnetic and we have include that magnetic > ordering by properly editing case.inst file. Yes we have not tried mbj > potential and that may be an > alternative. Our calculation is going on a system having 56 atoms/supercell > and it generally take around 80 iteratio

[Wien] Need advice for modeling the band gap in a charge transfer insulator

Dear David, Thank you very much for your response and useful information. Best regards, 2011/10/25 David Tompsett > Hi Shamik, > > DFT+U can sometimes give a reasonable description of materials with some > charge transfer (possibly also some Mott) insulating character eg. NiO. Bu

[Wien] Need advice for modeling the band gap in a charge transfer insulator

Are you sure, your LDA+U calculations are done correctly ? You have to make spin polarized calculations with the correct magnetic order. Often a FM state is metallic, while the proper AFM state is insulating. The full hybrid-DFT method will be available in the next release. However, this is an exp

[Wien] Need advice for modeling the band gap in a charge transfer insulator

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. No

[Wien] Need advice for modeling the band gap in a charge transfer insulator

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