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" <fec...@uni-mainz.de>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: A Mailing list for WIEN2k users <wien@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-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von
t...@theochem.tuwien.ac.at [t...@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.ba...@gmail.com>
Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at>
To: wien@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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