[Wien] how to find Stoner parameter using wien2k

[Shamik Chakrabarti]

Dear Seyed and David,

Thanks a lot for all your advices...it will be very helpful for us.

with best regards,

2011/7/7 David Tompsett <dat36 at cam.ac.uk>

> Hi Shamik,
>
> Sayed's advice is good. There are also some procedures based on Fixed spin
> moment calculations. You will have to think carefully about whether your
> system is metallic or locaised type. The links in the appendix to this paper
> should help:
>
> Ylvisaker and Pickett, PHYSICAL REVIEW B 79, 035103 2009
>
> Best,
> David.
>
>
> 2011/7/6 Seyed Javad Hashemifar <hashemifar at cc.iut.ac.ir>
>
>> I have no experience on calculation of stoner parameter and interesting to
>> learn it. However, by doing a simple spin polarized calculations with
>> nonzero and parallel initial moments on your system, you may easily find
>> whether your system prefers ferromagnetism or not. The initial magnetic
>> moments are controlled in case.inst file.
>> SJ Hashemifar
>> ======================================
>> Seyed Javad  Hashemifar
>> Physics Department, Isfahan University of Technology
>> 84156-83111 Isfahan, Iran
>> Tel: +98 311 391 2375     Fax:+98 311 3912376
>> Email:  hashemifar at cc.iut.ac.ir
>> Homepage:  http://hashemifar.iut.ac.ir
>>
>> ---------------------------------------------------------------------------
>>
>>
>> 2011/7/6 Shamik Chakrabarti <shamikiitkgp at gmail.com>
>>
>>>
>>> Dear wien2k users,
>>>
>>> According to the Stoner band theory of magnetism, one can able to predict
>>> the magnetic ground state of the material as it is paramagnetic or
>>> ferromagnetic using product of the non magnetic density of states around the
>>> Fermi level (N(E)) and the Stoner parameter (I). As given in some of the
>>> literature, the Stoner parameter  can be described as the exchange integral
>>> and it could be found using LSDA and LMTO methods. see the fallowing
>>> literature...
>>>
>>> 1. http://prb.aps.org/pdf/PRB/v16/i1/p255_1
>>>
>>> 2. http://jap.aip.org/resource/1/japiau/v89/i11/p6889_s1
>>>
>>> We are doing our calculations in Wein2K package using the GGA
>>> approximation and we want to know how the stoner parameter could be found
>>> according to the my calculations. As non magnetic calculations gives the
>>> total density of states at around the Fermi level, it is very helpful for us
>>> to predict the material is magnetic or not using the Stoner parameter.
>>> therefore, please suggest us how to find the Stoner parameter using wein2k
>>> package.
>>>  --
>>> Shamik Chakrabarti
>>> Research Scholar
>>> Dept. of Physics & Meteorology
>>> Material Processing & Solid State Ionics Lab
>>> IIT Kharagpur
>>> Kharagpur 721302
>>> INDIA
>>>
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>>
>>>
>>
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>>
>
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>


-- 
Shamik Chakrabarti
Research Scholar
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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