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magnetization (x)
# of ion s p d tot
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1 0.006 -0.003 1.702 1.705
2 -0.006 0.003 -1.702 -1.705
3 0.000 0.000 0.000 0.000
4 0.000 0.000 0.000 0.000
merzuk.kaltak wrote: ↑Wed Mar 06, 2024 9:37 am Dear Hongyang,
yes VASP can calculate the crystal field splitting energy in solids.
This energy is typically estimated from the density of states of the system with the broken symmetry.
For instance following example is taken from a study on silver doped hollandite
For convenience, here is Fig. 6 from the paper:
pDosAg2Mn8O16.png
The blue and green lines show the dx2-y2 and dz2 states of the Mn in the purple octahedra.
In the high-symmetry case these two states represent the e_g states of Mn in the purple octahedra, see Fig. (c), where both peaks are very close to each other.
To good approximation, there is no crystal field splitting present.
Fig. (d) shows the DOS after doping the material with Ag and applying a specific U-value.
The symmetry of the e_g states is now broken, dz2 and d_x2-y2 peaks are now well separated.
The energy difference of the corresponding blue and green peak in Fig. (d) is the crystal field splitting after the Jahn-Teller distortion and is roughly 2 eV.