As an afterthought:
This most probably is the old problem of the energy zero in disguise.
The Zeeman interaction you estimated and as accounted for in Wien2k is
basically g*\mu_B*S*B. It gives you the energy difference between a
moment pointing up and one pointing down. However, it has a vanishing
trace, the zero is at B=0 and the center stays there.
Best regards,
Martin Pieper
---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564
Am 06.08.2015 04:55, schrieb Bin Shao:
Dear all,
I made calculations of a compound with Er^3+(4f^11 5d^0 6s^0, ground
state S=3/2, L=6, J=15/2) doping under an external magnetic field. I
got the corresponding occupation of Er^3+ with 7 electrons in majority
spin and 4 electrons in minority spin. With soc including, I got
eigenvalues at Gamma point of the Er^3+ under the magnetic field from
4 Tesla to 45 Tesla. However, the picture indicates that the
eigenvalues with the different magnetic fields almost keep the same as
that of 4 T. Why? According to a simple estimation, the magnetic field
of 45 T will introduce an energy shift about 10 meV, that would
definitely be seen from the figure.
Any comments will be appreciated. Thank you in advance!
Best regards,
Bin
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
