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Spin-orbit coupling in a Fe monolayer: Difference between revisions

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{{Template:Magnetism}}
{{Template:Magnetism}}


Description: Spin-orbit coupling (SOC) in a freestanding Fe monolayer.
== Task ==
 
Spin-orbit coupling (SOC) in a freestanding Fe monolayer. This example is carried out in total analogy to {{TAG|Spin-orbit coupling in a Ni monolayer}}.
 
== Input ==
 
=== {{TAG|POSCAR}} ===
<pre>
fcc Fe 100 surface
3.45
  .50000  .50000  .00000
  -.50000  .50000  .00000
  .00000  .00000  5.00000
  1
Cartesian
  .00000  .00000  .00000
</pre>
 
=== {{TAG|INCAR}} ===


----
*{{TAG|INCAR}}
  {{TAGBL|SYSTEM}}        = Fe (100) monolayer
  {{TAGBL|SYSTEM}}        = Fe (100) monolayer
  {{TAGBL|ISTART}}        = 0
  {{TAGBL|ISTART}}        = 0
Line 15: Line 31:
  {{TAGBL|LMAXMIX}}      = 4
  {{TAGBL|LMAXMIX}}      = 4


*{{TAG|KPOINTS}}
*For the second calculation, switch to in-plane magnetiztion by setting {{TAG|MAGMOM}}= 3.0 0.0 0.0.
 
=== {{TAG|KPOINTS}} ===
<pre>
<pre>
k-points
k-points
Line 24: Line 42:
</pre>
</pre>


*{{TAG|POSCAR}}
== Calculation ==
<pre>
 
fcc Fe 100 surface
From the energy differences of the calculations using in plane and out of plane magnetization we see that the easy axis lies (in contrast to Ni) out of plane:
3.45
:<math>E_{\mathrm{MAE}}=E(m_{\perp})-E(m_{\parallel})=-0.2 \, \mathrm{meV}</math>
  .50000  .50000  .00000
  -.50000  .50000  .00000
  .00000  .00000  5.00000
  1
Cartesian
  .00000  .00000  .00000
</pre>


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/4_4_SOI_Fe.tgz 4_4_SOI_Fe.tgz]
[[Media:4 4 SOI Fe.tgz| 4_4_SOI_Fe.tgz]]
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
{{Template:Magnetism}}


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 11:58, 14 April 2026

Task

Spin-orbit coupling (SOC) in a freestanding Fe monolayer. This example is carried out in total analogy to Spin-orbit coupling in a Ni monolayer.

Input

POSCAR

fcc Fe 100 surface
 3.45
   .50000   .50000   .00000
  -.50000   .50000   .00000
   .00000   .00000  5.00000
  1
Cartesian
   .00000   .00000   .00000

INCAR

SYSTEM        = Fe (100) monolayer
ISTART        = 0
ENCUT         = 270.00
LNONCOLLINEAR = .TRUE.
MAGMOM        = 0.0 0.0 3.0
VOSKOWN       = 1
LSORBIT       = .TRUE.
     
LMAXMIX       = 4
  • For the second calculation, switch to in-plane magnetiztion by setting MAGMOM= 3.0 0.0 0.0.

KPOINTS

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

Calculation

From the energy differences of the calculations using in plane and out of plane magnetization we see that the easy axis lies (in contrast to Ni) out of plane:

EMAE=E(m⊥)−E(m∥)=−0.2meV

Download

4_4_SOI_Fe.tgz

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