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

Sun Apr 26 00:00:19 CEST 2020

Hello again

I still waiting for a practical way to determine the exchange splitting or
the example of iron Fe and which files are necessary to do that

Bet regards

On Fri, 24 Apr 2020 at 16:42, Abderrahmane Reggad <abde.reggad at gmail.com>
wrote:

> 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
>

-- 
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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