About magnetism with mBJ:
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.83.195134
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.87.045103
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.024407
On 21.09.2022 19:16, shamik chakrabarti wrote:
Dear Wien2k users,
TB-mbj is used for simulating more accurate
band gap in comparison to that obtained in GGA+U approach. I think as
the DOS is more accurate, magnetic moment per atom should also be
trusted. Is it so?
This question arise as I have obtained high spin configuration using
GGA+U while obtain low spin configuration using TB-mbj. Any comment on
that?
Looking forward to your reply in this regard.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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