[Wien] Magnetic moments

[Saeid Jalali]

Total magnetic moment is always zero for any AFM cases due to the
cancelation of existed atomic magnetic moments in the unit cell. Total
magnetic moment is also zero for any NM cases, but here none of the atoms in
the unit cell have magnetic moments. Therefore, total energies can be
different for a case in its AFM and NM phases. This is due to the different
magnetic orderings of the atoms in the cell, which results in different
total energies. 

 

 

Sincerely yours,
S. Jalali
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Saeid Jalali Asadabadi,
Department of Physics, Faculty of Science,
University of Isfahan (UI), Hezar Gerib Avenue,
81744 Isfahan, Iran.
Phones:
Dep. of Phys.  :+98-0311-793 2435
Office              :+98-0311-793 4176
Fax No.           :+98-0311-793 2409
E-mail              :sjalali at phys.ui.ac.ir
Homepage        :HYPERLINK
"http://sci.ui.ac.ir/~sjalali"http://sci.ui.ac.ir/~sjalali
www                :HYPERLINK "http://www.ui.ac.ir"http://www.ui.ac.ir
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From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of John Appleton
Sent: Wednesday, June 25, 2008 2:48 AM
To: wien at zeus.theochem.tuwien.ac.at
Subject: [Wien] Magnetic moments

 

Dear users,
I performed LDA+U bulk calculations for antiferromagnetic (AFM) and 
non-magnetic (NM) cells. As outlined in the user guide, the 
NM calculations were run as spin-polarized but the moments were 
constrained to zero using runsp_c_lapw. After optimization, the total 
magnetic moment (spin+orbital) for the AFM cell is zero, implying that 
it is non-magnetic. However compared to the NM cell, the AFM cell has 
a lower total energy. Is that possible? If the initial AFM cell has a total 
moment of zero after optimization, then I expect it to have a total energy 
that is quite close to the NM cell. I would like to state that the lattice
constants 
of the two cells are quite close. Could the magnetization axis be the
problem?
The default [001] direction was used.

 

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