Spin-orbit coupling in a Fe monolayer: Difference between revisions
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{{Template:Magnetism}} | {{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}} === | |||
{{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> | ||
*{{ | == 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 == | ||
[ | [[Media:4 4 SOI Fe.tgz| 4_4_SOI_Fe.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 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: