| Re: Unfolded band structure spectral weights ( No.1 )|
- Date: 2022/06/16 10:18
- Name: T. Ozaki
The decomposition of the spectral function for individual atomic orbitals is made in a sense of the Mulliken population analysis.
It is known that the Mulliken population decomposed to a delocalized atomic orbital can be negative, which can be seen for elements
with a large cutoff radius of basis functions.
The issue has been discussed in many places, e.g. https://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072009000400036
So, the same issue must appear even in the unfolding method.