[gpaw-users] Magnetic moment of Fe doped RuO2

[Niels Theis Bendtsen]

I am having some issues with a rutile 110 surface of RuO2 doped with Fe. The system itself is a unit cell with 3x2 metal atoms on the surface and three of these are Fe and the remaining metals atoms are Fe. The spinpolarized calculations have finally begun converging but the relaxation is not done yet.  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).

>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