[Wien] Large magnetic moment in LaCoO3 compound in Low Spin state
saurabh singh
saurabhsingh950 at gmail.com
Wed Nov 13 11:29:33 CET 2013
Dear Wien2K users and developers,
I am calculating ground state for LaCoO3 in Low Spin
state using wien2k_13.1 version. we have done LSDA calculation and getting
the moment for Cobalt atom
:MMI002: MAGNETIC MOMENT IN SPHERE 2 = 1.0879.
It is well known that this compound shows zero moment in ground state for
Low Spin.
Why this is showing non zero moment.
For spin polarize calculations we apply some field in a particular
direction to split the up and down spin to get the net moment. Is there any
setting in wien2k_13.1 to set the field manually.
Thanks & Regards
Saurabh Singh
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20131113/2fcb7914/attachment.htm>
More information about the Wien
mailing list