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Should the constrained spin direction and orbital moment direction be same ?
Date: 2018/03/15 14:38
Name: Santu Baidya   <santubaidya2009@gmail.com>

Dear Openmx users,
I am doing magnetic anisotropy energy calculation. For the constrained spin direction along [100]
as in case.dat file
7 Cr 0.00000000 0.00000000 6.70736219 8 6 90.0 0.0 90.0 0.0 1 off
8 Cr 0.00000000 4.20740891 6.73827743 8 6 90.0 0.0 90.0 0.0 1 off

in the output file I see

<DFT> Total Spin Moment (muB) 7.064590858 Angles 89.999198601 0.000835122
<DFT> Total Orbital Moment (muB) 0.190913588 Angles 90.629376645 180.180158464

So, orbital moment direction is not along the spin direction. The convergence was fine. However, I would like to know if it is expected or not.
As one can see from this result that orbital moment slightly off the plane. Should I consider the result as result for spin along [100]?

Please let me know the solution for this.


Thanking you,
Santu

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Re: Should the constrained spin direction and orbital moment direction be same ? ( No.1 )
Date: 2018/03/23 01:13
Name: T. Ozaki

Hi,

The direction of orbital moment is almost anti-parallel to that of spin moment.
This is an expected result because of less than half occupation for d-orbitals of Cr.
Or, are you discussing the tiny tilting? This kind of tilting can happen in bulks due to
hybridization to neighboring atoms.

Regards,

TO
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