Dear all,
I calculated band structure of Nd(OH)3 which has 4f 3 f-electron configuration.
The resulting band structure shows bands at EF identified as 4f bands. However,
the system is insulator and in order to correct band structure I followed
instructions regarding "open core" treatment of 4f electrons i.e. in case.inc I
added shift of 0.40 Ry and 4, 3, 3 for 4f3 electrons; then in case.in1 I put
the energy parameter for f-electrons at -1.00 Ry, and finally in case.in2 I
removed 3 electrons. Now, the resulting band structure has EF positioned at the
top of valence band, but in the gap which is around 4.8 eV , in the middle
there are 4f bands with low dispersion, and strong peak in total DOS. My
question is how my calculation is correct-reliable-reasonable?
Regards,
Igor
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