Regarding the issue of calculating the J value for orbital coupling

14 views
Skip to first unread message

cr N

unread,
May 29, 2026, 6:31:07 AM (13 days ago) May 29
to TB2J
Dear  HeXu , 
          This is part of the numerical values for the J value coupling of the sub-orbitals calculated using TB2J and wannier90. Now it is the coupling matrix between the five d sub-orbitals of V1 and V2. I would like to ask, is this matrix necessarily a symmetric matrix? If it has to be a symmetric matrix, is this asymmetry now occurring because the quality of the wannier functions is insufficient? I will attach my calculation results along with the fitted wannier functions. Thank you for taking the time to answer my questions. I wish you good health and success in your work!

Best regards, 
Chaoran Niu
ab70d4abb0388b7dec7266c317d7b632.png43fd510094c930d941e1943c44e74f4c.png2928bfa92e29335b623969f72f818ddb.png06a16f76e157acf5755dc0139dd428eb.png801be50ca0e31053f595eb66fff40f64.png

Xu He

unread,
May 29, 2026, 7:53:34 AM (13 days ago) May 29
to cr N, TB2J
Hello, 
The matrix does not have to be symmetric. 
For Jij, J_{23}  means the interaction of the 2nd orbital of the atom i and the 3rd orbital of the atom j.
            J_{32}  means the interaction of the 3rd orbital of the atom i and the 2nd orbital of the atom j.
This is not guaranteed to be the equivalent. 

It is the Jij_{23} = Jji_{32}, not Jij_{23}=Jij_{32}.
 
Sometimes you can find the matrix symmetric, but that depends on additional symmetry. 

Best regards, 
HeXu




--
You received this message because you are subscribed to the Google Groups "TB2J" group.
To unsubscribe from this group and stop receiving emails from it, send an email to tb2j+uns...@googlegroups.com.
To view this discussion visit https://groups.google.com/d/msgid/tb2j/35ff5750-6412-4713-b87b-abb54c597e7fn%40googlegroups.com.
For more options, visit https://groups.google.com/d/optout.
Reply all
Reply to author
Forward
0 new messages