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.reg...@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.reg...@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.reg...@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 <fec...@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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von >>>> Abderrahmane Reggad [abde.reg...@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 <pbl...@theochem.tuwien.ac.at >>>> <mailto:pbl...@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@zeus.theochem.tuwien.ac.at<mailto: >>>> Wien@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@zeus.theochem.tuwien.ac.at<mailto:Wien@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@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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