Degenerate orbitals of d state of chemical elements on Akai KKR code

Posted on : April 01, 2024 (Mon) 01:22:17

by Mariem

Bonjour Akai KKR Group,
I would like to get some information about Akai KKR code that I am using for my Ab initio calculation. The output of Akkai KKR calculation gives us the electronic and magnetic properties of chemical elements that we use in our calculation. I want to know the order of the lobes of the dxy, dxz, and dyz orbitals (the t2g orbitals) and dx2-y2 and dz2 (the eg orbitals) of degenerate orbitals of d state of Sn on the output as shown below.
Are the lobes of dxy, dxz, dyz, dx2-y2 and dz2 orbitals that I am wondering correct as shown below?
I appreciate your help to be sure about degenerate orbitals of d state of chemical elements.
*** type-SnFe Sn (z= 50.0) ***
orbital occupation (spin up )
s 0.16902
p 0.04993 0.04998 0.04475
d 0.95363 0.95123 0.94435 0.94378 0.93879
orbital occupation (spin down)
s 0.16901
p 0.04474 0.04997 0.04993
px py pz
d 0.93879 0.94378 0.94435 0.95122 0.95363
dxy dxz dyz dx2-y2 dz2

Best regards
Mariem