- Date: 2020/11/02 13:45
- Name: T. Ozaki
>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.