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How to analyze Orbital magnetic Moment
Date: 2020/12/27 20:58
Name: Chen Yaqing   <1171017626@qq.com>

Dear openmxdevelopers:

I'm doing a spin orbital coupling on a Ho atom, I wonderif there's a relationship between the spin magnetic moment and the orbital magnetic moment for 4f electron of holmium atom. And could you tell me the detailed way of calculating the orbital magnetic moment. Or Where should I search for the related information from source code.

I will highly appreciate it if you guide me on this issue.

Thank you in advance.

Regards,
ChenYaqing


The Mulliken populations and of Orbital moments the holmium atom 4f electron is given below.

Mulliken populations
Ho Up spin Down spin Sum Diff Angles(Deg)
f5z^2-3r^2 0 0.999922530 0.999799946 1.999722476 0.000122583 179.9285 173.3276
f5xz^2-xr^2 0 0.999974094 0.507595575 1.507569669 0.492378520 0.0000 81.0146
f5yz^2-yr^2 0 0.999974094 0.507595440 1.507569534 0.492378654 0.0000 56.1975
fzx^2-zy^2 0 0.992238590 0.509749158 1.501987748 0.482489432 0.0000 -37.4956
fxyz 0 0.992652644 0.499099200 1.491751844 0.493553444 0.0000 8.4090
fx^3-3*xy^2 0 0.995572124 0.502942208 1.498514332 0.492629916 0.0000 -40.3838
f3yx^2-y^3 0 0.995572113 0.502944843 1.498516956 0.492627269 0.0000 -6.3749
sum over m 6.975906188 4.029726370 11.005632559 2.946179818
sum over m+mul 6.975906188 4.029726370 11.005632559 2.946179818



Orbital moments
Ho Orbital Moment(muB) Angles (Deg)
f5z^2-3r^2 0 0.000000334 90.0000 1.7966
f5xz^2-xr^2 0 0.492341893 0.0000 -53.8069
f5yz^2-yr^2 0 0.492341893 0.0000 23.8725
fzx^2-zy^2 0 1.006178519 0.0000 247.1457
fxyz 0 1.006178519 0.0000 72.1703
fx^3-3*xy^2 0 1.504446343 0.0000 262.7712
f3yx^2-y^3 0 1.504446343 0.0000 81.1782
sum over m 6.005933510 0.0000 4.3023


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