[gpaw-users] Magnetic moment of Fe doped RuO2

[Zeljko Sljivancanin]

Dear  Niels,
>    I have diffuculties with understanding the magnetic moment as the magnetic moment of the system is around +10. Is that reasonable for a system with 72 atoms (21 Ru, 3 Fe and 48 O atoms).

the total magnetic moment of 10 Bohr magnetons  seems reasonable for you 
system with 3 Fe atoms.
You also have significant magnetic moments on some of Ru atoms - 
probably at those close
to  Fe. Still, I think  you should search literature or study other 
possible magnetic configurations to see if the ground state 
configuration is ferromagnetic (FM), antiferromagnetic (AFM) or even a 
more complicated mixed FM-AFM ordering of magnetic moments at Fe and Ru 
atoms.

And finally, if you want to accurately calculate the total magnetic 
moment, as well as the moments on individual atoms, you should reduce 
Fermi temperature in you calculations to a small value (for example 0.03 
eV or less).

Best regards,
Zeljko


> >From the latest SCF cycle the local magnetic moments are:
>
> Total Charge:  -0.000000 electrons
> Dipole Moment: [-36.67038705 -51.37485681  -0.15775313]
>
> Total Magnetic Moment: 8.998143
> Spin contamination: 6.539730 electrons
> Local Magnetic Moments:
>
> 0 -0.473953579939             Ru
> 1 -0.786368076168              Ru
> 2 0.043198038108
> 3 -0.00362974702833
> 4 0.00832033254542
> 5 0.00836928341703
> 6 0.0186826193645             Ru
> 7 0.0156318573933            Ru
> 8 -0.0115921088635
> 9 -0.00304199642005
> 10 0.00338648467626
> 11 0.00326942702474
> 12 0.685164744241           Ru
> 13 -0.776960407801          Ru
> 14 -0.227732356263
> 15 -0.0135643760359
> 16 0.00570481846552
> 17 0.00573978186435
> 18 0.0490174184398          Ru
> 19 0.0137261580565          Ru
> 20 0.0126267502073
> 21 -0.00212100163558
> 22 0.00293258624114
> 23 0.00282012692881
> 24 -0.526604900476            Ru
> 25 1.03244554022               Ru
> 26 0.0459718081171
> 27 -0.00245317737804
> 28 -0.0451117132773
> 29 -0.0451332221917
> 30 0.0238554637382          Ru
> 31 -0.0274094971813          Ru
> 32 -0.0179163661005
> 33 -0.00495511648204
> 34 -0.00390104913821
> 35 -0.00399852492394
> 36 0.109646152244             Ru
> 37 0.226753683962            Ru
> 38 -0.00449434235312
> 39 0.110277594886
> 40 -0.00326518475319
> 41 -0.0032240369053
> 42 3.87050343038              Fe
> 43 1.23680992828               Ru
> 44 0.0128559039332
> 45 0.207551766306
> 46 0.0137192317566
> 47 0.0135868867978
> 48 -0.434105092444             Ru
> 49 0.206965756537              Ru
> 50 0.00100443427304
> 51 -0.00717563377391
> 52 -0.00591592984374
> 53 -0.0058909837082
> 54 -1.1822184323               Ru
> 55 2.57834072861               Fe
> 56 0.0535453258958
> 57 0.247871564709
> 58 -0.0175534584869
> 59 -0.0174812184022
> 60 0.052915298411              Ru
> 61 -0.444346020367            Ru
> 62 -0.00582454593289
> 63 0.0892228921516
> 64 0.00510053902918
> 65 0.00498603098624
> 66 3.64388988606              Fe
> 67 -0.897832944325           Ru
> 68 0.00937628379377
> 69 0.127821712883
> 70 0.100082402544
> 71 0.100227814195
>
> The unmarked numbers are oxygen.
>
> Does this seem reasonable?
>
> Niels Theis Bendtsen
> Ph.d.-studerende
> FYS-CAMD
> DTU Fysik
> Bygning 307
> 2800 Kgs. Lyngby
> Direkte telefon 45253177
> ntben at fysik.dtu.dk
> www.fysik.dtu.dk
>
>
>
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