Ni 100 surface DOS: Difference between revisions

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*Magnetic moment int the center "bulk like".
*Magnetic moment int the center "bulk like".


*The surface and bulk projected DOS for the example calculation should look like the following:
*The surface and bulk projected DOS plotted for each sping component spearately should look like the following:
[[File:Fig Ni 100 surfDOS 1.png|500px]]
[[File:Fig Ni 100 surfDOS 1.png|500px]]
**Band narrowing at surface.
**Exchange splitting larger at surface.


== Download ==
== Download ==

Revision as of 13:33, 15 May 2017

Task

Calculation of the local density of states (LDOS) of a Ni (100) surface.

Input

POSCAR

fcc (100) surface                       
   3.53000000000000     
     0.5000000000000000    0.5000000000000000    0.0000000000000000
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
  0.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
  0.5000000000000000  0.5000000000000000  0.3004245271852446   T   T   T
  0.0000000000000000 -0.0000000000000000  0.3959414474619545   T   T   T
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00


INCAR

general:
  SYSTEM = clean (100) Ni surface
  ENMAX = 270
  ISMEAR =   -5
  ALGO = Normal 
    
spin:
  ISPIN = 2
  MAGMOM = 5*1   
    
  LORBIT = 11  # lm and site decomposed DOS inside PAW spheres

In this case, however, that has already been taken care of and the POSCAR file from the downloadable tar file is the correct one.

KPOINTS

k-points
0
Monkhorst-Pack
9 9 1
0 0 0

Calculation

  • At the end of the OUCAR file the information on the local charge and magnetization is given.
 total charge
# of ion     s       p       d       tot
----------------------------------------
  1        0.461   0.316   8.331   9.108
  2        0.483   0.466   8.323   9.273
  3        0.484   0.462   8.324   9.270
  4        0.490   0.481   8.329   9.300
  5        0.472   0.337   8.341   9.150
----------------------------------------
tot        2.390   2.062  41.648  46.100
  
 
 total charge
# of ion     s       p       d       tot
----------------------------------------
  1       -0.003  -0.019   0.715   0.692
  2       -0.008  -0.023   0.619   0.588
  3       -0.007  -0.024   0.620   0.589
  4       -0.008  -0.024   0.622   0.591
  5       -0.004  -0.020   0.705   0.681
----------------------------------------
tot       -0.030  -0.110   3.281   3.141
  • Using LORBIT=1 and changing RWIGS the total number of electrons within the spheres coud be adapted (nickel pseudo-potential has a valence of 10).
  • Enhancement of the magnetic moment at the surface.
  • Magnetic moment int the center "bulk like".
  • The surface and bulk projected DOS plotted for each sping component spearately should look like the following:

    • Band narrowing at surface.
    • Exchange splitting larger at surface.

Download

Ni100clean_LDOS.tgz


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