Difference between revisions of "Tutorial:Kronig-Penney Model"

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Line 46: Line 46:
 
  {{variable|Dimensions|System}} = 1
 
  {{variable|Dimensions|System}} = 1
 
  {{variable|TheoryLevel|Hamiltonian}} = independent_particles
 
  {{variable|TheoryLevel|Hamiltonian}} = independent_particles
 
+
 
  a = 5
 
  a = 5
 
  b = 1
 
  b = 1
 
  V = 3
 
  V = 3
 
+
 
  {{variable|Lsize|Mesh}} = (a + b)/2
 
  {{variable|Lsize|Mesh}} = (a + b)/2
 
+
 
  {{variable|Spacing|Mesh}} = .005
 
  {{variable|Spacing|Mesh}} = .005
 
+
 
  %{{variable|Species|System}}
 
  %{{variable|Species|System}}
 
   "B" | species_user_defined | potential_formula | "(x>-b)*V*(x<0)" | valence | 1
 
   "B" | species_user_defined | potential_formula | "(x>-b)*V*(x<0)" | valence | 1
 
  %
 
  %
 
+
 
  %{{variable|Coordinates|System}}
 
  %{{variable|Coordinates|System}}
 
   "B" | 0 |
 
   "B" | 0 |
 
  %
 
  %
 
+
 
  %{{variable|KPointsGrid|Mesh}}
 
  %{{variable|KPointsGrid|Mesh}}
 
   11 |
 
   11 |
 
  %
 
  %
 
+
 
  %{{variable|KPointsPath|Mesh}}
 
  %{{variable|KPointsPath|Mesh}}
 
   11 |
 
   11 |
Line 72: Line 72:
 
  0.5 |
 
  0.5 |
 
  %
 
  %
 
+
 
  {{variable|ConvEigenError|SCF}} = true
 
  {{variable|ConvEigenError|SCF}} = true

Revision as of 05:34, 16 March 2019

In this tutorial we calculate the bandstructure for Kronig-Penney Model. The Kronig-Penney Model is a simplified 1D electron in a lattice, where the lattice is a series of potential barriers.

Input

The following input file will be used for the ground state calculation:

CalculationMode = gs
ExtraStates = 4
PeriodicDimensions = 1
Dimensions = 1
TheoryLevel = independent_particles

 a = 5
 b = 1
 V = 3

Lsize = (a + b)/2

Spacing = .005

%Species
 "B" | species_user_defined | potential_formula | "(x>-b)*V*(x<0)" | valence | 1
%

%Coordinates
 "B" | 0 |
%

%KPointsGrid
 11 |
%

%KPointsPath
 11 |
0.0 |
0.5 |
%

ConvEigenError = true

Bandstructure

To calculate the bandstructure simply change the input file to the following:

CalculationMode = unocc
ExtraStates = 4
PeriodicDimensions = 1
Dimensions = 1
TheoryLevel = independent_particles

a = 5
b = 1
V = 3

Lsize = (a + b)/2

Spacing = .005

%Species
 "B" | species_user_defined | potential_formula | "(x>-b)*V*(x<0)" | valence | 1
%

%Coordinates
 "B" | 0 |
%

%KPointsGrid
 11 |
%

%KPointsPath
 11 |
0.0 |
0.5 |
%

ConvEigenError = true