Ni 100 surface DOS

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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

• Using the tetrahedron method (with Blöchl corrections).
• LM and site decomposed DOS.
• N.B.: We want to use the optimized structure of Ni 100 surface relaxation. Normally this would mean copying the CONTCAR file of Ni 100 surface relaxation to the POSCAR file in the directory where you want to run Ni 100 surface DOS.

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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