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

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:

$E_{\textrm{MAE}}=E(m_{\perp})-E(m_{\parallel})=1.2 \, \textrm{meV}$

Download

4_4_SOI_Ni.tgz

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

@@ Line 1: / Line 1: @@
-Description: Spin-orbit coupling (SOC) in a freestanding Ni monolayer.
+{{Template:Magnetism}}
-----
+== Task ==
-*INCAR
-<pre>
-SYSTEM        = Ni (100) monolayer
-ISTART        = 0
-ENCUT         = 270.00
-LNONCOLLINEAR = .TRUE.
-MAGMOM        = 0.0 0.0 1.0
-VOSKOWN       = 1
-LSORBIT       = .TRUE.
-LMAXMIX       = 4
+Spin-orbit coupling (SOC) in a freestanding Ni monolayer.
-</pre>
-*KPOINTS
+== Input ==
-<pre>
-k-points
-Monkhorst-Pack
-9 1
-0 0
-</pre>
-*POSCAR
+=== {{TAG|POSCAR}} ===
 <pre>
 fcc Ni 100 surface
@@ Line 35: / Line 18: @@
     .00000   .00000   .00000
 </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
+Monkhorst-Pack
+9 1
+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
+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
+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 ==
-[http://www.vasp.at/vasp-workshop/examples/4_4_SOI_Ni.tgz 4_4_SOI_Ni.tgz]
+[[Media:4 4 SOI Ni.tgz| 4_4_SOI_Ni.tgz]]
-----
+{{Template:Magnetism}}
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]