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determination of magnetic moment by charge analysis
Date: 2020/11/01 06:58
Name: reza   <majidiniareza@gmail.com>

Hello to all.
from user manual.
it is a somewhat ambiguous issue to assign effective charge to each atom, OpenMX provides three schemes, Mulliken charge analysis, voronoi charge analysis, and electro static potential fitting method, to analyze the charge state of each atom.

I have two question.


1. How can we determine the magnetic moment and effective charge of each atom with voronoi charge method ?

2. for example,in a substance, an atom is octahedrally coordinated by oxygen and if we use a unit cell in our calculations where atom is not octahedrally coordinated by oxygen.
in this case, can we determine the magnetic moment and effective charge of each atom or we have to use a super cell ?

thanks a lot.

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Re: determination of magnetic moment by charge analysis ( No.1 )
Date: 2020/11/02 13:45
Name: T. Ozaki

Hi,

>1. How can we determine the magnetic moment and effective charge of each atom with voronoi charge method ?

Using electron densities resolved to spin components (up and down), the effective charges can be calculated by
the Voronoi scheme, and the difference gives us an effective magnetic moment.


>2. for example,in a substance, an atom is octahedrally coordinated by oxygen and if we use a unit cell
>in our calculations where atom is not octahedrally coordinated by oxygen.
>in this case, can we determine the magnetic moment and effective charge of each atom or we have to use a super cell ?

Since we are assuming the periodic boundary condition, you do NOT need to extend the unit cell size from the periodic
to supercell ones.

Regards,

TO
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Re: determination of magnetic moment by charge analysis ( No.2 )
Date: 2020/11/02 15:22
Name: reza  <majidiniareza@gmail.com>

Hello prof.ozaki
it was useful
thanks a lot.
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