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 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 state. I also checked for U=2 eV, but still GGA
gave a magnetic solution but LDA remains non-magnetic. I have also
used a very fine k-mesh (16x16x12) but still LDA remains non-magnetic.
I also checked it with PAW pseudopotential method as implemented in
VASP, for both GGA and LDA, and results were consistent with the full
potential GGA. Why full potential LDA is not showing the magnetic
state??. I have properly checked the inorb and indmc files and the
parameters are fine.
Regards,
Amit Chauhan
Research Scholar
IIT Madras
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