[Wien] Fixed spin calculations with antiferromagnetic order (to Alaska Subedi)

Lyudmila Dobysheva lyuka17 at mail.ru
Mon Dec 2 07:18:39 CET 2013

01.12.2013 00:06, tran at theochem.tuwien.ac.at пишет:
> No, it is not possible to fix the spin moment in a sphere. Only the total
> spin moment in the unit cell can be fixed.
> On Sat, 30 Nov 2013, Alaska Subedi wrote:
>> Is it possible to do fixed spin moment calculations for
>> antiferromagnetic order in Wien2k?

Dear Alaska,

Once, when I needed to see a dependence on magnetic moments in AFM 
system, I have used a temperature broadening of the Fermi level which is 
analog of Stoner excitations. The atomic magnetic moments then decrease, 
with "a Curie temperature" much higher than in reality. Of course, there 
hardly exists a physical sense in this procedure, I used it only to 
understand some behavior on the moment magnitude.
You can see in
PHYSICAL REVIEW B 69, 184404 2004

Best wishes
   Lyudmila Dobysheva
Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
426001 Izhevsk, ul.Kirova 132
Tel.:7(3412) 442118 (home), 218988(office), 722529(Fax)
E-mail: lyu at ftiudm.ru
         lyuka17 at mail.ru (office) lyuka17 at gmail.com (home)
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