[Wien] How to determine the exchange splitting in metals ?

[Abderrahmane Reggad]

Hello again
I have adopted another procedure as follows:

I have extracted the energy values corresping to the maximum values of DOS
in the up and down spin from the files case.dos1evup and case.dos1evdn and
I have found the following values:

E (max DOS up = 2.40) = - 0.95185 eV
E (maxDOS dn = 2.80) = + 1.95977 eV

and I have calculated the exchange splitting from this formula  dE= +
1.95977 - ( - 0.95185) = 2.91162 eV

Is correct ?



On Fri, 24 Apr 2020 at 14:54, Abderrahmane Reggad <abde.reggad at gmail.com>
wrote:

> Thanks Gerhard for the explanation but I couldn't apply the inforation to
> get the exchange splitting neither from the DOS nor from the band structure
>
> Now i have some questions about my idea using the DOS picture and I want
> from both of you to answer me
>
> - is it possible from the files case.outputtup and case.outputtdn to get
> the energies corresponding to the integrated DOS values for spin up (5.1 e)
> and spin down (2.9 e) ? in the case o iron Fe
> - Is it possible to determine the exchange splitting as follows: dE = E
> (5.1 e) - E (2.9 e) in abslute value
>
> On Fri, 24 Apr 2020 at 14:52, Abderrahmane Reggad <abde.reggad at gmail.com>
> wrote:
>
>> Thanks Gerhard for the explanation but I couldn't apply the inforation to
>> get the exchange splitting neither from the DOS nor from the band structure
>>
>> Now i have some questions about my idea using the DOS picture and I want
>> from both of you to answer me
>>
>> - is it possible from the files case.outputtup and case.outputtdn to get
>> the energies corresponding to the integrated DOS values for spin up (5.1 e)
>> and spin down (2.9 e) ? in the case o iron Fe
>> - Is it possible to determine the exchange splitting as follows: dE = E
>> (5.1 e) - E (2.9 e) in abslute value
>>
>> I have joinded the case.outputt files or the paraagnetic and
>> ferromagnetic state of iron Fe
>>
>> Best regards
>>
>>
>>
>> On Fri, 24 Apr 2020 at 12:26, Fecher, Gerhard <fecher at uni-mainz.de>
>> wrote:
>>
>>> maybe use irrep to see how much the bands at the Gamma point are
>>> splitted between up and down
>>> (single k-point no shift of BZ before calculating lapw1 -up, -dn; but be
>>> carefull which states at Gamma you compare)
>>> Note the splitting depends on k, what you easily see from the bands,
>>> therfore a comparison of the bands mmight not be very helpful.
>>>
>>> the mean or state resolved splittings may also be calculated by the
>>> difference in the band energies for up and down states, that is
>>>  integral n(E)up * E dE   -   integral n(E)down * E dE
>>> where the integrals run over all occupied states of the valence bands,
>>> or you use only particular states, e.g. all d pr eg, or t2g only.
>>> (Note the sum is the overall band energy, that you may compare to that
>>> of the paramagnetic state, if you wish to do for whatever reason)
>>>
>>> Ciao
>>> Gerhard
>>>
>>> DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
>>> "I think the problem, to be quite honest with you,
>>> is that you have never actually known what the question is."
>>>
>>> ====================================
>>> Dr. Gerhard H. Fecher
>>> Institut of Inorganic and Analytical Chemistry
>>> Johannes Gutenberg - University
>>> 55099 Mainz
>>> and
>>> Max Planck Institute for Chemical Physics of Solids
>>> 01187 Dresden
>>> ________________________________________
>>> Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von
>>> Abderrahmane Reggad [abde.reggad at gmail.com]
>>> Gesendet: Freitag, 24. April 2020 11:30
>>> An: A Mailing list for WIEN2k users
>>> Betreff: Re: [Wien] How to determine the exchange splitting in metals ?
>>>
>>> Thanks Pr Plaha for the explanation
>>>
>>> Now how to determine it through the band structure
>>>
>>> Best regards
>>>
>>> On Fri, 24 Apr 2020 at 09:14, Peter Blaha <pblaha at theochem.tuwien.ac.at
>>> <mailto:pblaha at theochem.tuwien.ac.at>> wrote:
>>> I would do this with the band structure (because this could be
>>> k-dependent), but DOS is also fine.
>>>
>>> Just shift up and dn DOS in energy until they overlap as much as
>>> possible. This shift is your exchange splitting.
>>>
>>> Am 24.04.2020 um 00:07 schrieb Abderrahmane Reggad:
>>> > Hello wien2k users
>>> >
>>> > I have calculated the DOS of the paramagnetic and ferromagnetic of 3d
>>> > transition metals Ni , Fe and I want to determine the exchange
>>> splitting
>>> > between the paramagnetic and ferromagnetic states.
>>> >
>>> > How to do that ?
>>> >
>>> > Best regards
>>> >
>>> > --
>>> > Dr. Abderrahmane Reggad
>>> > Engineering Physics Laboratory
>>> > Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>>> > Algeria
>>> > Tel: +213(0)561861963 - Algeria
>>> >
>>> > _______________________________________________
>>> > Wien mailing list
>>> > Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at
>>> >
>>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> > SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>> >
>>>
>>> --
>>> Peter Blaha
>>> Inst.Materials Chemistry
>>> TU Vienna
>>> Getreidemarkt 9
>>> A-1060 Vienna
>>> Austria
>>> +43-1-5880115671
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at<mailto:Wien at zeus.theochem.tuwien.ac.at>
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>>
>>> --
>>> Dr. Abderrahmane Reggad
>>> Engineering Physics Laboratory
>>> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>>> Algeria
>>> Tel: +213(0)561861963 - Algeria
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:
>>> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>>
>> --
>> Dr. Abderrahmane Reggad
>> Engineering Physics Laboratory
>> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
>> Algeria
>> Tel: +213(0)561861963 - Algeria
>>
>
>
> --
> Dr. Abderrahmane Reggad
> Engineering Physics Laboratory
> Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
> Algeria
> Tel: +213(0)561861963 - Algeria
>


-- 
Dr. Abderrahmane Reggad
Engineering Physics Laboratory
Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000,
Algeria
Tel: +213(0)561861963 - Algeria
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