[Wien] [SPAM?] AW: Qestion about DOS results

Fecher, Gerhard fecher at uni-mainz.de
Tue Dec 11 21:03:46 CET 2018 

I wonder that the only report on a complete (!) structure determination from experiments has much more atoms

Kovba L.M., Komarevtseva N.I., Kuzmicheva E.U. 
Sov. Radiochem. (1979) 21, 650-653
(I don't have the original paper, maybe Lyudmila can help)

Space group   Pnma (62) 
Cell parameters   a = 0.6849(3), b = 0.8274(6), c = 3.1706(16) nm, alpha = 90, beta = 90, gamma = 90°
Atom coordinates   Site Elements Wyck. Sym. x y z 
U1 U 8d 1 0.223 -0.004 0.0281  
U2 U 8d 1 0.276 -0.020 0.1548  
U3 U 8d 1 0.268 -0.002 0.2875  
U4 U 8d 1 0.234 0.004 0.4040  
O1 O 4c .m. 0.242 1/4 0.0289  
O2 O 4c .m. 0.296 1/4 0.1529  
O3 O 4c .m. 0.231 1/4 0.2871  
O4 O 4c .m. 0.234 1/4 0.3954  
O5 O 4c .m. 0.255 3/4 0.0331  
O6 O 4c .m. 0.298 3/4 0.1500  
O7 O 4c .m. 0.222 3/4 0.2895  
O8 O 4c .m. 0.225 3/4 0.3919  
O9 O 8d 1 0.295 0.006 0.0949  
O10 O 8d 1 0.048 0.002 0.2471  
O11 O 8d 1 0.475 0.008 0.3423  
O12 O 8d 1 0.565 0.996 0.5330  
O13 O 8d 1 0.059 0.005 0.3299  
O14 O 8d 1 0.051 0.007 0.4580 
 
from other calculations, it seems that LDA+U results in equal magnetic moments at the U atoms of 1.14 mu_B each,
they report only moments of U1 and U2 but the structure shown in Fig 5 of this work clearly has clearly 4 U atoms ?
N. A. Brincat et al, DaltonTrans. 44 (2015) 2613
(In Inorg. Chem. the authors report also other calculations assuming other structures for U2O5)



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 Laurence Marks [L-marks at northwestern.edu]
Gesendet: Dienstag, 11. Dezember 2018 19:33
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] Qestion about DOS results

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<mailto: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<mailto: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<mailto:wien-bounces at zeus.theochem.tuwien.ac.at>] im Auftrag von Lyudmila Dobysheva [lyuka17 at mail.ru<mailto:lyuka17 at mail.ru>]
Gesendet: Dienstag, 11. Dezember 2018 08:33
An: wien at zeus.theochem.tuwien.ac.at<mailto: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
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Udmurt Federal Research Center, Ural Br. of Rus.Ac.Sci.
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