[Wien] mBJ

[tran at theochem.tuwien.ac.at]

It can happen that mBJ does not describe sufficiently well the
localized d or f-electrons, then adding a U can help.

On Saturday 2016-05-07 09:44, Fecher, Gerhard wrote:

>Date: Sat, 7 May 2016 09:44:04
>From: "Fecher, Gerhard" <fecher at uni-mainz.de>
>Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Subject: Re: [Wien] mBJ
>
> I asked the question already another time,
> what is the physics behind using mBJ+U, or is the question about its use only just because it is implemented in the code ?
>
> Ciao
> Gerhard
>
> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
> "I think the problem, to be quite honest with you,
> is that you have never actually known what the question is."
>
> ====================================
> Dr. Gerhard H. Fecher
> Institut of Inorganic and Analytical Chemistry
> Johannes Gutenberg - University
> 55099 Mainz
> and
> Max Planck Institute for Chemical Physics of Solids
> 01187 Dresden
> ________________________________________
> Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von tran at theochem.tuwien.ac.at [tran at theochem.tuwien.ac.at]
> Gesendet: Dienstag, 3. Mai 2016 10:21
> An: A Mailing list for WIEN2k users
> Betreff: Re: [Wien] mBJ
>
> google:
> http://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
> http://www.sciencedirect.com/science/article/pii/S0304885316302980
> http://iopscience.iop.org/article/10.1209/0295-5075/93/47006/fulltext/
>
> On Tuesday 2016-05-03 10:13, Komal Bapna wrote:
>
>> Date: Tue, 3 May 2016 10:13:22
>> From: Komal Bapna <komal.bapna at gmail.com>
>> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>> To: wien at zeus.theochem.tuwien.ac.at
>> Subject: [Wien] mBJ
>>
>> Dear Wien users,
>>
>> I am working on a half metallic system consisting of transition metal
>> elements where there are DOS for one type of spins and gap at Ef for other
>> spin. Is it a good idea to use mBJ+U for such systems over other potentials?
>>
>> Please suggest.
>>
>> --
>> Komal
>>
>>
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