Dear Martin, this concerns your remark: "With two magnetic species, say, Mn and Cu, you would wind up with different size of the moment on Mn and Cu. I know of no case where exact compensation into an AFM structure occures by accident in such a situation."
You may have the situation of a completely compensated ferrimagnet exampels are: CrMnSb (or VFeSb) in the cubic C1b structure H. van Leuken and R. A. de Groot, Phys. Rev. Lett. 74, 1171 (1995) or more complicated Mn1.5FeV0.5Al Rolf Stinshoff et al; Phys. Rev. B 95, 060410(R) (2017) However, it is by purpose rather than by accident. This was already found by Neel in his work on antiferromagnets (probably it is mentioned in the Nobel lecture) 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 [[email protected]] im Auftrag von pieper [[email protected]] Gesendet: Mittwoch, 29. Januar 2020 12:49 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] AFM type II No one can give you an honest answer without knowing the structure you put these elements in. Zr, S, Se are almost certainely non-magnetic, but there are quite a few structures with magnetic moments on Cr, Cu, and of course on Mn. To make terminology more complicated, remember that AFM means fully compensated magnetic moments. The net magnetization of a unit cell of some AFM structure is zero. This does not happen by coincidence, it is because by symmetry all moments have the same size, and there are as many of them pointing in one direction as there are pointing in exactly the opposite direction. So, IF your compound REALLY is AFM by experiment (NO net magnetization), you almost certainely have only one magnetic species in there (probably Mn). With two magnetic species, say, Mn and Cu, you would wind up with different size of the moment on Mn and Cu. I know of no case where exact compensation into an AFM structure occures by accident in such a situation. You always get something with net moment - and these are called ferrimagnetic structures. And since we are at it: there are canted and helical strucutures where the moments are not collinear (not within the scope of Wien2k), there are spin density waves, ... Scanning this thread my advice would be to study a (good) book on solid state physics, with special attention payed to its chapter discussing magnetic order. If it doesn't have such a chapter its not a good book - at least not for you. Do NOT use wikipedia or this mailing list and its archive as a substitute for such a reading. It will not work. --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 2020-01-27 17:45, schrieb djamel slamnia: > WHEN I STUDY A COMPOUND CONTAINS THIS ELEMENETS CU MN CR ZR S SE > > BETWEEN THEM WITCH ONE TO PUT IT SPIN UP OR DOWN AND NON-MAGNETIC ??? > > Le lundi 27 janvier 2020 à 14:22:39 UTC+1, Gavin Abo > <[email protected]> a écrit : > > As previously mentioned [1], a short literature survey showed that > AFM type II and III are terms used for _fcc_ and _bcc_ lattices. > Since spacegroup 156 is not one of those, it might be inappropriate to > use those terms for spacegroup 156 having a _primitive_ lattice [2] of > the hexagonal crystal family. If you do a more extensive literature > survey yourself and find a paper (article, book, etc.) that defines > the AFM magnetic orders for spacegroup 156, then reference and use it > for what the AFM order is. If there is not any notations and terms > for AFM magnetic orders for spacegroup 156, you might have to make > your own figure or write in your own words what the definition is > should any AFM magnetic orders exist for it. > Keep in mind that as mentioned before in the mailing list archive, the > initial configuration can be set in case.inst with "instgen_lapw -ask" > [3]. > > Though, you need to check the final magnetic order that comes out of > the scf [4], because the configuration set in case.inst with > instgen_lapw is just the initial one that could change [5,6]. > > It is also possible to try to force a magnetic order using dmatup/dn > matrices but the final magnetic order is still what comes out of the > scf and could be different [6-11]. > > Therefore, it likely not beneficial to name the AFM order before > starting a calculation such that you would likely want to identify the > name of the magnetic order after having finished the converged > calculation. > [1] > https://www.mail-archive.com/[email protected]/msg19515.html > [2] https://en.wikipedia.org/wiki/Crystal_structure#Lattice_systems > [3] > https://www.mail-archive.com/[email protected]/msg10044.html > > [4] > https://www.mail-archive.com/[email protected]/msg17516.html > [5] > https://www.mail-archive.com/[email protected]/msg03243.html > [6] > https://www.mail-archive.com/[email protected]/msg06739.html > [7] > https://www.mail-archive.com/[email protected]/msg14259.html > [8] > https://www.mail-archive.com/[email protected]/msg05054.html > [9] > https://www.mail-archive.com/[email protected]/msg13124.html > [10] > https://www.mail-archive.com/[email protected]/msg16281.html > [11] > https://www.mail-archive.com/[email protected]/msg16286.html > > On 1/26/2020 1:01 PM, djamel slamnia wrote: > >> > > THANKS AGAIN SIR > > I NEED TO KNOW WHAT IS THE AFM ORDERS FOR P3M1 (156) ??? TYPE II OR > III > > THANKS IN ADVANCE > >> > > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html _______________________________________________ Wien mailing list [email protected] http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/[email protected]/index.html
