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

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Description: Spin-orbit coupling (SOC) in a freestanding Fe monolayer.
{{Template:Magnetism}}


----
== Task ==
*{{TAG|INCAR}}
<pre>
SYSTEM        = Fe (100) monolayer
ISTART        = 0
ENCUT        = 270.00
LNONCOLLINEAR = .TRUE.
MAGMOM        = 0.0 0.0 3.0
VOSKOWN      = 1
LSORBIT      = .TRUE.


LMAXMIX      = 4
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}}.
</pre>


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


*{{TAG|POSCAR}}
=== {{TAG|POSCAR}} ===
<pre>
<pre>
fcc Fe 100 surface
fcc Fe 100 surface
Line 36: Line 19:
</pre>
</pre>


== Used INCAR Tags ==
=== {{TAG|INCAR}} ===
{{TAG|ENCUT}}, {{TAG|ISTART}}, {{TAG|LMAXMIX}}, {{TAG|LNONCOLLINEAR}}, {{TAG|LSORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}, {{TAG|VOSKOWN}}
 
{{TAGBL|SYSTEM}}       = Fe (100) monolayer
{{TAGBL|ISTART}}       = 0
{{TAGBL|ENCUT}}         = 270.00
{{TAGBL|LNONCOLLINEAR}} = .TRUE.
{{TAGBL|MAGMOM}}        = 0.0 0.0 3.0
{{TAGBL|VOSKOWN}}      = 1
{{TAGBL|LSORBIT}}       = .TRUE.
     
{{TAGBL|LMAXMIX}}      = 4
 
*For the second calculation, switch to in-plane magnetiztion by setting {{TAG|MAGMOM}}= 3.0 0.0 0.0.
 
=== {{TAG|KPOINTS}} ===
<pre>
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
</pre>
 
== 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:
<math>E_{\textrm{MAE}}=E(m_{\perp})-E(m_{\parallel})=-0.2 \, \textrm{meV}</math>


== 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 14:18, 14 November 2019

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:

Download

4_4_SOI_Fe.tgz

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