I usually apply the following recipe Ueff(LDA) = Ueff(GGA) + 2 in eV.
You could test many Ueff values and check how the magnetic moment evolves.
Here are papers which could help. In the first one they did LDA+U+SOC
with U = 0, 1 and 2 eV.
https://www.nature.com/articles/srep30309
Yes, I have done LDA/GGA + U + SOC. And both are predicting the ground
state properly. But my query is related to the magnetic moment. Why it is
magnetic in GGA but non-magnetic in LDA for U values I have suggested.
शुक्र, 10 अप्रैल 2020, 15:37 को Xavier Rocquefelte <
One more comment, LDA+U (+SOC) will be better than everything in a DFT
level, because of iridium.
Le 10/04/2020 à 12:02, Xavier Rocquefelte a écrit :
I really recommend to look carefully at the litterature of this system.
Using mbj or hybrid will work but for what?
In addition, the states
No, because my query is not related to band gap corrections.
शुक्र, 10 अप्रैल 2020, 15:30 को Wasim Raja Mondal
ने लिखा:
> You can use mbj and hybrid functional. It is straight forward to include
> spin-orbit in such calculations.
>
> Of course, DMFT will be the best solution. For that, you can
I really recommend to look carefully at the litterature of this system.
Using mbj or hybrid will work but for what?
In addition, the states at the Fermi to be properly described need
something you will not have in your functional.
Cheers
Xavier
Le 10/04/2020 à 12:00, Wasim Raja Mondal a
You can use mbj and hybrid functional. It is straight forward to include
spin-orbit in such calculations.
Of course, DMFT will be the best solution. For that, you can use packages
like TRIQS, Kerstn's full LDA+DMFT code is available in his website.
https://triqs.github.io/triqs/latest/
For such a system DFT is not sufficient. You must use DMFT.
In addition, you should include spin-orbit coupling.
It is thus a very difficult situation because DMFT+SOC is not trivial at
all.
Cheers
Xavier
Le 10/04/2020 à 11:39, Amit Chauhan ph17d008 a écrit :
Dear All:
I am working on a
Dear All:
I am working on a strongly spin-orbital coupled d^5 system, SrIrO3
(orthorhombic). It's a Dirac semimetal with weakly correlated (U=0.3-0.4
eV) non-magnetic ground state. With GGA+U, for U=1eV, the system is showing
a magnetic metal phase but with LDA it is showing complely non-magnetic
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