Partial DOS of CO on Ni 111 surface: Difference between revisions
No edit summary |
|||
(15 intermediate revisions by 2 users not shown) | |||
Line 1: | Line 1: | ||
{{Sur_sci}} | {{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> | <pre> | ||
Ni - (111) + CO ontop | Ni - (111) + CO ontop | ||
Line 54: | Line 33: | ||
0.00000000E+00 0.00000000E+00 0.00000000E+00 | 0.00000000E+00 0.00000000E+00 0.00000000E+00 | ||
</pre> | </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 == | == Download == | ||
[ | [[Media:COonNi111_LDOS.tgz| COonNi111_LDOS.tgz]] | ||
{{Sur_sci}} | |||
[[Category:Examples]] | [[Category:Examples]] |
Latest revision as of 14:16, 14 November 2019
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
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 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:
- eV (from OUTCAR file.
- Vacuum-potential at 8.24/6.77 eV: eV.
- Too small result for clean surface due to too small vacuum ...
Download
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