All requests for technical support from the VASP group must be addressed to: vasp.materialphysik@univie.ac.at

Partial DOS of CO on Ni 111 surface

From Vaspwiki
Jump to: navigation, search

Task

Calculation of the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top.

Input

POSCAR

Ni - (111) + CO ontop
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
    -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999998
   5   1   1
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.3333333300000021  0.6666666699999979  0.1111111100000031   F   F   F
  0.6666666699999979  0.3333333300000021  0.2222222199999990   F   F   F
  0.0000000000000000  0.0000000000000000  0.3330391292438326   T   T   T
  0.3333333300000021  0.6666666699999979  0.4445422014835692   T   T   T
  0.3333333300000021  0.6666666699999979  0.5402025044116211   T   T   T
  0.3333333300000021  0.6666666699999979  0.6031536532245922   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
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

INCAR

general:
  ENMAX = 400
  SYSTEM = CO adsorption on Ni(111)
  ISMEAR = -5
  ALGO = Fast
    
LDOS:
  LORBIT = 11
    
workfunction:
  IDIPOL = 3
  LDIPOL = .TRUE.
  LVHAR = .TRUE.
#  LVTOT = .TRUE.
  • For the calculation of the DOS we use a tetrahedron method with Blöchl corrections (ISMEAR=-5).
  • By setting LVHAR=.TRUE. the Hartree part of the local potential is written to the file LOCPOT.
  • By setting LVTOT=.TRUE. the total local potential is written tot the file LOCPOT.
  • By setting IDIPOL=3 dipole corrections in the direction of the third lattice vector are enabled.
  • We have active dipole corrections to potential (=dipole layer).

KPOINTS

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

Calculation

DOS

  • The lm-decomposed DOS helps to analyze the bonding:

Fig CO on Ni111 LDOS 1.png

  • CO bonds.
  • From comparison with substrate LDOS:
    • Hybridization with Ni- .
    • No interaction with due to symmetry.

Work function

  • The planar average of the potential for this example should look like the following:

Fig CO on Ni111 LDOS 2.png

  • eV (from OUTCAR file.
  • Vacuum-potential at 8.24/677 eV: eV.
  • Too small result for clean surface due to too small vacuum ...

Download

COonNi111_LDOS.tgz

Back to the main page.