Partial DOS of CO on Ni 111 surface

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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

N.B.: this POSCAR is essentially the result (CONTCAR file) of the relaxation performed in the CO on Ni 111 surface example.

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:

• CO $5\sigma, 1\pi, 2\pi^{*}$ bonds.
• From comparison with substrate LDOS:
  • Hybridization with Ni-$d_{3z^{2}-r^{2}}$.
  • No interaction with $d_{xy}$ due to symmetry.

Work function

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

• $\epsilon_{\mathrm{F}} = 1.65$ eV (from OUTCAR file.

• Vacuum-potential at 8.24/6.77 eV: $\Phi_{\mathrm{CO}}=6.58,\Phi_{\mathrm{clean}}=5.11$ eV.

• Too small result for clean surface due to too small vacuum ...

Download

COonNi111_LDOS.tgz

Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation  > List of tutorials