Dear Martin Pieper， Thank you for your comments!
Actually, I intend to demonstrate that the energy difference between the ground state of Er^3+ (S=3/2; L=6; J=15/2) and the excited state (S=3/2; L=0; J=3/2) can be tuned by the external magnetic field, With the magnetic filed and the crystal field, the excited state splits into four states, |+3/2>, |+1/2>, |-1/2>, and |-3/2>. For the 45 Tesla magnetic field, the delta energy between the |+3/2> and |-3/2> is over 10 meV. Since we can not directly get the excited state in wien2k, even by forcing the occupation number, the calculation will still be trick. However, because the spin quantum number of the two states is the same (S=3/2), there is no spin flip from the ground state to the excited state. In this case, we can estimate the energy difference between the ground state and the excited state by calculating the energy difference between the occupied states of f electron in minority spin of the ground state and the unoccupied counterparts in minority spin of the ground state. The energy difference should become smaller with increasing the magnetic field, which can be attributed to the lower in energy of the |-3/2> state relative to the |+/-3/2> state with no magnetic field. Since the energy shift is in the magnitude of meV, we can not seen this shift from the dos calculation due to the smear of the dos. Since the f band is usually very local and the band is very flat, so I checked the eigenvalues of the 7 f-electron at the Gamma point and try to show the energy shift from the variations of the eigenvalues. However, the results show that there is only an energy shift from the 0 T to 4 T. When the magnetic filed is increasing, the eigenvalues are almost the same as that of 4 T. This most probably is the old problem of the energy zero in disguise. This may be the problem. But I have calculated all the energy differences between the 3 unoccupied and 4 occupied states of f electron in minority spin, the 12 (3*4) values are keep the same trend while the magnetic filed is varied and they are all flat. For the different f states, they get different J and the energy shifts (g_J*\mu_B*J*B) induced by the magnetic filed should be also different. So I am confused. It should be noted that the energy difference is independent to the energy zero. Best, Bin On Thu, Aug 6, 2015 at 7:23 PM, pieper <pie...@ifp.tuwien.ac.at> wrote: > 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://firstname.lastname@example.org/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://email@example.com/index.html > -- Bin Shao Postdoc Department of Physics, Tsinghua University Beijing 100084, P. R. China Email: binshao1...@gmail.com
_______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://firstname.lastname@example.org/index.html