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 ==
 
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 13: 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 22: 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_{\textrm{MAE}}=E(m_{\perp})-E(m_{\parallel})=-0.2 \, \textrm{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 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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