[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
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