[Wien] Qestion about DOS results

Tue Dec 11 20:09:45 CET 2018

And you are probably right, Pablo. But this is the result. Meaning non
magnetic material.
Another way is doing SOC, but you have to try all possible options
including mm durectuon. For instance, the magnetic structure of UFe4Al8 is
pretty complicate, and I'm not sure if it was solved by experimental or DFT
cakculations.
If you had experimental results of the magnetic moment you could try +U,
and check which one give you the proper mm.
Victor

בתאריך יום ג׳, 11 בדצמ׳ 2018, 20:56, מאת delamora <delamora at unam.mx>:

> Laurence, you are right, it will save a lot of time, but this is not
> related to the original question; why the up and dn DOS are very similar.
>
> I think that it is because that the total mm is very small 1.57 for a
> system with 16x7 atoms.
>
> Pablo
> ------------------------------
> Sorry, but I will disagree:  set the O to non magnetic. It will save a lot
> of time.
>
> Also, I suggest some care with +U for f's. At least for the 4f +U
> over-localizes them.
>
> On Tue, Dec 11, 2018, 12:25 delamora <delamora at unam.mx wrote:
>
> U2O5 seems to be a difficult system;
>
> What I see is a Pnma system with 16 formula units, also, U is a 5f so it
> is not so localized as 4f and the magnetic moment (mm) is not so strong.
> Another point is; Do the U mm have a parallel or antiparallel interaction?
> I found an article that calculated the electronic structure;
> DOI: 10.1021/acs.inorgchem.7b00014
> Inorg. Chem. 2017, 56, 4468−4473
> where they find a small difference between ferro and antiferro
> arrangements, and they do not report the U mm
>
> You do not need to put 'O' as non magnetic, you can put all atoms as 'up'
> and the calculation will reduce their mm
>
>
> Pablo
> ------------------------------
>
> Dear Prof. Peter, Gerhard and Lyudmila
>
> I little bit confused with the comments about my calculation. I actually
> have a semiconductor system of U(2 atoms)-O (5 atoms). I defined the spin
> as UP-for both U atoms and non-for O atoms. Here I am giving the case.inst
> file for your consideration.
>
>
> U
> Rn 3
> 5, 3,3.0  N
> 5, 3,0.0  N
> 6, 2,1.0  N
> 6, 2,0.0  N
> 7,-1,1.0  N
> 7,-1,1.0  N
> U
> Rn 3
> 5, 3,3.0  N
> 5, 3,0.0  N
> 6, 2,1.0  N
> 6, 2,0.0  N
> 7,-1,1.0  N
> 7,-1,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> O
> He 3
> 2,-1,1.0  N
> 2,-1,1.0  N
> 2, 1,1.0  N
> 2, 1,1.0  N
> 2,-2,1.0  N
> 2,-2,1.0  N
> ****
> ****         END of input (instgen_lapw)
>
>
> Please show me if this is wrong
>
> Thank you
>
> Shayam
>
>
> On Tuesday, December 11, 2018 4:14 AM, "Fecher, Gerhard" <
> fecher at uni-mainz.de> wrote:
>
>
> Dear  Lyudmila,
> that's a strange remark,
> it means, if I change the structure and the type of atoms the result
> becomes different,
> but it means nothing if I don't know the structure and the elements
>
> I also wonder what " ferromagnetic and nonmagnetic elements" should be
> and why you have a ferromagnetic order in cases where the magnetic moments
> have opposite signs (atoms 1/2 and 7/8 in your example).
> seems there is some confusion with physical concepts this is a ferrimagnet
> (i not o).
>
> The behaviour of the magnetic moments of alloys is very often in
> accordance with the so called Slater Pauling rule
> that is, the total moment depends on the number of valence electrons and
> the individual moments are adjusted to  result in the correct total moment.
> For localized moment systems it is caused by a trapping of the Fermi
> energy in a minimum of the density of states for minority  (or majority)
> electrons.
> Maybe this explains your observation. It's not a miracle, it's physics.
>
>
> 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
> Lyudmila Dobysheva [lyuka17 at mail.ru]
> Gesendet: Dienstag, 11. Dezember 2018 08:33
> An: wien at zeus.theochem.tuwien.ac.at
> Betreff: Re: [Wien] Qestion about DOS results
>
> > Am 09.12.2018 um 22:55 schrieb shaymlal dayananda:
> :MMI001: in 1=-0.00322
> :MMI002: in 2= 0.71935
> :MMI003: in 3=-0.00020 NM
> ...
> 10.12.2018 10:43, Peter Blaha wrote:
> > I don't know the details, but for me it seems very unlikely, that the
> > calculations are ok with these moments .....
>
> Details are important.
> Once I had a study with an idea of the magnetic moment dependence on the
> environment. You can see result for a system with a ferromagnetic and a
> nonmagnetic elements. Number 3 and 4 are NM, rest are FM:
> :MMI001: in 1= 2.69759
> :MMI002: in 2= 2.60331
> :MMI003: in 3=-0.02591 NM
> :MMI004: in 4=-0.01019 NM
> :MMI005: in 5= 1.12279
> :MMI006: in 6= 0.34180
> :MMI007: in 7=-0.05635 <---!
> :MMI008: in 8=-0.07717 <---!
> The same structure and lattice parameter and another NM element:
> :MMI001: in 1= 2.21855
> :MMI002: in 2= 2.07591
> :MMI003: in 3=-0.00358 NM
> :MMI004: in 4= 0.00406 NM
> :MMI005: in 5= 0.66093
> :MMI006: in 6=-0.08633 <---!
> :MMI007: in 7=-0.44927
> :MMI008: in 8=-0.74394
>
> Best regards
> Lyudmila Dobysheva
> ------------------
> Physics-Techn.Institute,
> Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
> 426000 Izhevsk Kirov str. 132
> Russia
> ---
> Tel. +7 (34I2)43-24-59 (office), +7 (9I2)OI9-795O (home)
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