[Wannier] halfmetal

nafise rezaei nafiserb at gmail.com
Mon Mar 10 13:25:19 CET 2008


Dear Young-Su,
<http://quasiamore.mit.edu/pmwiki/index.php?n=Main.Young-SuLee>

Half metals are ferromagnets with only one type of conduction electron,
either spin up, ↑, or spin down, ↓.

My system is CrAs, and band structure of it  is attached.bandstructrue

  For up spin I have 10 bands(some of these is filled and some of is
partially filled).
For down spin  channel 4bands is occupied .how many wannier functions I
should be choose? For down spin  for 5 or more wannier I should be using
disentangle procedure, but for up spin isnot necessary using disentangle for
10 wannier.(in the nscf  I have 14 bands(nbnd=14),that 4 of these is bands
for semicore states,I exclude these .)

Best regards.
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