View source for Partial DOS of CO on Ni 111 surface

{{Sur_sci - Tutorial}}

== Task ==

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

== Input ==

=== {{TAG|POSCAR}} ===
<pre>
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
</pre>

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

=== {{TAG|INCAR}} ===
 general:
   {{TAGBL|ENMAX}} = 400
   {{TAGBL|SYSTEM}} = CO adsorption on Ni(111)
   {{TAGBL|ISMEAR}} = -5
   {{TAGBL|ALGO}} = Fast
     
 LDOS:
   {{TAGBL|LORBIT}} = 11
     
 workfunction:
   {{TAGBL|IDIPOL}} = 3
   {{TAGBL|LDIPOL}} = .TRUE.
   {{TAGBL|LVHAR}} = .TRUE.
 #  {{TAGBL|LVTOT}} = .TRUE.

*For the calculation of the DOS we use a tetrahedron method with Blöchl corrections ({{TAG|ISMEAR}}=-5).
*By setting {{TAG|LVHAR}}=''.TRUE.'' the Hartree part of the local potential is written to the file {{TAG|LOCPOT}}.
*By setting {{TAG|LVTOT}}=''.TRUE.'' the total local potential is written tot the file {{TAG|LOCPOT}}.
*By setting {{TAG|IDIPOL}}=3 dipole corrections in the direction of the third lattice vector are enabled.
*We have active dipole corrections to potential (=dipole layer).

=== {{TAG|KPOINTS}} ===
<pre>
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
</pre>

== Calculation ==

=== DOS ===

*The lm-decomposed DOS helps to analyze the bonding:
[[File:Fig CO on Ni111 LDOS 1.png|400px]]

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

=== Work function ===

*The planar average of the potential for this example should look like the following:
[[File:Fig CO on Ni111 LDOS 2.png|300px]]

*<math>\epsilon_{\mathrm{F}} = 1.65</math> eV (from {{TAG|OUTCAR}} file.

*Vacuum-potential at 8.24/6.77 eV: <math>\Phi_{\mathrm{CO}}=6.58,\Phi_{\mathrm{clean}}=5.11</math> eV.

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

== Download ==
[[Media:COonNi111_LDOS.tgz| COonNi111_LDOS.tgz]]
 
{{Sur_sci}}

[[Category:Examples]]