Dear all
I am doing calculations on wide band gap semiconductor with a transition metal
as impurity. Doing the scf calculations, DOS calculations, finding the magnetic
moment etc. My problem comes while plotting the energy levels. What I expected
that, the eigen values obtained should? indicate the splitting of levels into
t2 and e sublevels. As t2 is 3 fold degenerate and e is two fold, so I expected
that the eigen value which is repeated three times those corresponds to t2 and
that repeated twice is for e. But the results obtained is quite confusing. I
observe many sets of eigen values repeated twice and? thrice near the band gap
region. I am performing calculations for both the spins. And this is happening
for both spins. More than one set eigenvalues are found to be repeated twice
and also thrice for the same K-point value. So how to know which one is the
correct eigenvalue for t2 and e levels? Am i doing something wrong? I am
looking at the dos output file
for this plot.
Can anybody please advise on this.
Thanks in advance
Regards
Padmaja
Padmaja Patnaik
Research Scholar
Dept of Physics
IIT Bombay
Mumbai, India
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