Ni 100 surface DOS

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Revision as of 13:35, 7 June 2019 by Karsai (talk | contribs)

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 spin component spearately should show a band narrowing and larger exchange splitting at the surface:

  • The DOS of can be plotted using p4vasp:

Download

Ni100clean_LDOS.tgz

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