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Can Abinit investigate the valence state of the complex oxides?


Chronological Thread 
  • From: tfl03@mails.tsinghua.edu.cn
  • To: forum@abinit.org
  • Subject: Can Abinit investigate the valence state of the complex oxides?
  • Date: Mon, 17 Oct 2005 10:59:44 +0200

Can Abinit investigate the valence state of the complex oxides?

Dear everyone:
I want to use Abinit code to investigate a question of valence with
the real physical background. It is well known that the valence states of La,
Mn are 3+ in LaMnO3. When a Ca cation is substituted for La, Ca is 2+ and a
Mn3+ ion near the Ca ion changes into Mn4+. However, after imaging the charge
density given by Abinit, I find that there is no significant difference
between the charge density of Mn ions near the Ca ions and that of the Mn
ions near La ions.
The input file is enclosed as below and Troullier-Martins
pseudopotentials are used. The lattice parameters and the coordinates of ions
came from atomic simulation method, which are in agreement with some
experimental data approximately. Then, my questions are: i) Can Abinit code
investigate such complex compound as manganite? ii) Can Abinit code
investigate the valence state of elements in oxides? iii) Is there something
wrong in my input file? or I used the wrong pseudopotentials? Any help or
comment is welcomed.
Thank you very much!
F. L. Tang


The input file:
# Description
# To compute the charge density of Ca doped LaMnO3

#Definition of the unit cell
acell 30.54614509 7.117517053 10.19366793
chkprim 0
rprim 1.0 0.0 0.0
0.0 1.0 0.0
0.0 0.0 1.0

#Definition of the atom types
ntypat 4
znucl 20 57 25 8

#Definition of the atoms
natom 30
typat 4*1 2*2 6*3 18*4
xred

0.315292496 0.499992718 -0.008456786
0.640264554 0.499997562 -0.012080163
0.480905516 0.499998037 0.466623656
0.796570507 0.499998892 0.483776997
0.131429075 0.499997087 0.47381952
-0.029729909 0.499997942 -0.037183826
0.162524214 -0.002453255 -0.025542832
0.642978223 -0.001745869 0.478231266
0.802045238 -0.000896629 -0.017568346
0.324384057 0.000890791 0.482435297
0.483450688 0.001737762 -0.021767894
-0.036094665 0.002445169 0.474456237
0.252337515 -0.082451313 0.206027825
0.077293439 -0.052378973 0.229870323
0.739903207 -0.052276898 0.280369744
0.417357252 -0.04684778 0.268495351
0.903759099 -0.045289295 0.162363442
0.579054307 -0.040021775 0.18279104
0.547374486 0.040014125 0.682789217
0.222669413 0.045285143 0.662367223
0.7090716 0.046837352 0.768492609
0.386525409 0.052272394 0.78037337
0.049136428 0.052371391 0.729869726
0.874092104 0.082447617 0.706024686
0.489799807 0.499994966 0.027902736
-0.022933813 0.499995346 0.404421367
0.332761907 0.499995979 0.42487798
0.169923818 0.499996486 0.027521008
0.645686522 0.499997056 0.432654719
0.797710508 0.499998449 0.042815201

#Definition of the planewave basis set
ecut 75

#Definition of the k-point grid
nkpt 3
nband 120

#Definition of the SCF procedure
nstep 50
toldfe 1.0d-10
#Output
occopt 3

tsmear 0.05
prtden 1




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