[Wien] Basic question about mbj potential

[shamik chakrabarti]

Dear Dr. Tran,

                 Thanks for your reply. I will read the literature
suggested by you. Thanks a lot.

with regards,


On Fri, Oct 25, 2013 at 7:59 PM, <tran at theochem.tuwien.ac.at> wrote:

> Hi,
>
> It has been shown that MBJ yields (very often) band gaps which are in
> better agreement with experiment than LDA/PBE for many types of
> semiconductors/insulators (sp, Mott-Hubbard, rare gases, ionic), but there
> are also a few cases where MBJ does not improve over LDA/PBE.
> There is no reason to think that MBJ would not work for systems with
> mixed Mott-Hubbard/charge-transfer band gaps. For instance, NiO (whose gap
> contains a non-negligible charge-transfer character) is a system for which
> MBJ works well. If you look at the papers citing our PRL [Phys. Rev.
> Lett. 102, 226401 (2009)], maybe you will find something useful.
>
> F. Tran
>
>
> On Fri, 25 Oct 2013, shamik chakrabarti wrote:
>
>  Dear wien2k users,
>>
>>      I have a basic question regarding mbj potential. As GGA+U is an
>> useful scheme for mott-hubbard type
>> insulator, similarly, whether acquiring mbj potential is an good approach
>> for any types of insulator?.
>>
>> specifically, whether it is useful for both mott-hubbard and
>> charge-transfer type insulator?....also if an
>> insulator/semiconductor posses both mott-hubbard and charge transfer type
>> band gaps...whether still mbj is an
>> useful option?
>>
>> Please, pardon me, as I have not gone through the basics of mbj yet
>> through any lit. survey.
>>
>> .
>> with regards,
>>
>> --
>> Shamik Chakrabarti
>> Senior Research Fellow
>> Dept. of Physics & Meteorology
>> Material Processing & Solid State Ionics Lab
>> IIT Kharagpur
>> Kharagpur 721302
>> INDIA
>>
>>
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>


-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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