Lower D3d symmetry
asked by Miguel Carvalho (2024/06/25 16:03)
Dear all,
I am trying to calculate XAS Linear dichroism. I have tried to use D3d Setting Zy_A with no success. We think that it is necessary to further split egpi and egsigma, but I have been unsuccessful in writing the akm of such symmetry. Does anyone know how to build such crystal field? There is something similar done in this paper: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.100.205139
Thank you Miguel
Answers
Dear Miguel,
For the definitions used also have a look here |https://journals.aps.org/prb/pdf/10.1103/PhysRevB.81.115138.
Now to the additional splitting. The answer to your question is sadly not unique. If you want to lift the degeneracy of two states then you have 3 parameters to do this. The states $A$ and $B$ that are degenerate before the additional distortion become $\alpha A + \beta B$ and $-\beta A + \alpha B$. You can choose the energy of the spitting, the admixture of the state $A$ and $B$ to each other in the eigenstates and the complex phase between the states in the eigenstates.
Maurits