[Wien] Spin-orbit coupling does not change the DOS nature

Madhav Ghimire ghimire.mpg at gmail.com
Tue Apr 10 12:10:17 CEST 2012


Dear wien developer and users,
     Since few weeks, I am concentrating on the calculations of
spin-polarized iridates with inclusion of spin-orbit coupling. The scf
cycles converges smoothly but there is variation in DOS case. In band
structure, I get the coupled bandstructure for spin-up and spin down (I
mean, the up and down bandstructure are same which is due to coupling of
spin up and spin down bands). But in the DOS plots, I observed two kinds of
DOS (spin-up and spin-down) with different DOS in spin up and spin down.
Could anyone tell me how the DOS cases differ from that of band structure.
If this case is correct I would like to know the reason. If not correct,
how can I correct.
Similarly, for 5d atoms, the U value is small due to which spin-orbit
interaction parameter is large (~2 eV). But by using wien2k, I found that
it generates by itself. In such case, how will we know whether the
generated parameters are the required one for our calculations. Is there
any way to change the spin-orbit coupling parameter.
Thank you in advance
-- 
M. P. Ghimire
NIMS, Tsukuba
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