Spin-orbit coupling in a Ni monolayer: Difference between revisions
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{{Template:Magnetism}} | |||
== Task == | |||
Spin-orbit coupling (SOC) in a freestanding Ni monolayer. | |||
== Input == | |||
=== {{TAG|POSCAR}} === | |||
<pre> | <pre> | ||
fcc Ni 100 surface | fcc Ni 100 surface | ||
| Line 36: | Line 19: | ||
</pre> | </pre> | ||
== | === {{TAG|INCAR}} === | ||
{{ | |||
{{TAGBL|SYSTEM}} = Ni (100) monolayer | |||
{{TAGBL|ISTART}} = 0 | |||
{{TAGBL|ENCUT}} = 270.00 | |||
{{TAGBL|LNONCOLLINEAR}} = .TRUE. | |||
{{TAGBL|MAGMOM}} = 0.0 0.0 1.0 | |||
{{TAGBL|VOSKOWN}} = 1 | |||
{{TAGBL|LSORBIT}} = .TRUE. | |||
{{TAGBL|LMAXMIX}} = 4 | |||
*Initialization of moment along z-direction (out of plane) ({{TAG|MAGMOM}} = 0.0 0.0 1.0). | |||
*Spin-orbit interaction switched on ({{TAG|LSORBIT}}=''.TRUE.''). | |||
*For the second calculation, switch to in-plane magnetization by setting {{TAG|MAGMOM}} = 1.0 0.0 0.0 in the {{TAG|INCAR}} file. | |||
=== {{TAG|KPOINTS}} === | |||
<pre> | |||
k-points | |||
0 | |||
Monkhorst-Pack | |||
9 9 1 | |||
0 0 0 | |||
</pre> | |||
== Calculation == | |||
*The sample output for the total energy using out of plane magnetization is given in the {{TAG|OSZICAR}} file: | |||
... | |||
DAV: 20 -0.371322930070E+01 0.15852E-03 -0.11632E-03 636 0.235E-01 0.225E-02 | |||
DAV: 21 -0.371323204989E+01 -0.27492E-05 -0.13047E-05 500 0.184E-02 | |||
1 F= -.37132320E+01 E0= -.37139803E+01 d E =0.224478E-02 mag= 0.0000 0.0000 0.9035 | |||
*The sample output for the total energy using in plane magnetization looks like the following: | |||
... | |||
DAV: 19 -0.371443443024E+01 -0.80757E-04 -0.35822E-03 1084 0.323E-01 0.119E-02 | |||
DAV: 20 -0.371446032472E+01 -0.25894E-04 -0.42423E-05 916 0.263E-02 | |||
1 F= -.37144603E+01 E0= -.37150300E+01 d E =0.170900E-02 mag= 0.9049 0.0000 0.0000 | |||
*From the energy difference of these calculations we see that the easy axis lies in plane: | |||
<math>E_{\textrm{MAE}}=E(m_{\perp})-E(m_{\parallel})=1.2 \, \textrm{meV}</math> | |||
== Download == | == Download == | ||
[ | [[Media:4 4 SOI Ni.tgz| 4_4_SOI_Ni.tgz]] | ||
{{Template:Magnetism}} | |||
[[Category:Examples]] | [[Category:Examples]] | ||
Latest revision as of 14:18, 14 November 2019
Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials
Task
Spin-orbit coupling (SOC) in a freestanding Ni monolayer.
Input
POSCAR
fcc Ni 100 surface 3.53 .50000 .50000 .00000 -.50000 .50000 .00000 .00000 .00000 5.00000 1 Cartesian .00000 .00000 .00000
INCAR
SYSTEM = Ni (100) monolayer ISTART = 0 ENCUT = 270.00 LNONCOLLINEAR = .TRUE. MAGMOM = 0.0 0.0 1.0 VOSKOWN = 1 LSORBIT = .TRUE. LMAXMIX = 4
- Initialization of moment along z-direction (out of plane) (MAGMOM = 0.0 0.0 1.0).
- Spin-orbit interaction switched on (LSORBIT=.TRUE.).
- For the second calculation, switch to in-plane magnetization by setting MAGMOM = 1.0 0.0 0.0 in the INCAR file.
KPOINTS
k-points 0 Monkhorst-Pack 9 9 1 0 0 0
Calculation
- The sample output for the total energy using out of plane magnetization is given in the OSZICAR file:
... DAV: 20 -0.371322930070E+01 0.15852E-03 -0.11632E-03 636 0.235E-01 0.225E-02 DAV: 21 -0.371323204989E+01 -0.27492E-05 -0.13047E-05 500 0.184E-02 1 F= -.37132320E+01 E0= -.37139803E+01 d E =0.224478E-02 mag= 0.0000 0.0000 0.9035
- The sample output for the total energy using in plane magnetization looks like the following:
... DAV: 19 -0.371443443024E+01 -0.80757E-04 -0.35822E-03 1084 0.323E-01 0.119E-02 DAV: 20 -0.371446032472E+01 -0.25894E-04 -0.42423E-05 916 0.263E-02 1 F= -.37144603E+01 E0= -.37150300E+01 d E =0.170900E-02 mag= 0.9049 0.0000 0.0000
- From the energy difference of these calculations we see that the easy axis lies in plane: