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Tight Binding Toy Model Band (1D) : PY-501 Assignment 3

This document describes the calculation of band structure and density of states for a 1D tight binding toy model Hamiltonian. The Hamiltonian and tight binding parameters are defined. The Schrodinger equation is solved numerically to obtain the band structure by diagonalizing the Hamiltonian over a range of k-values. The density of states is then calculated by replacing the delta function with a Gaussian and evaluating the density of states as a function of energy. Plots of the calculated band structure and density of states are presented.

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Rupesh Kannan
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57 views

Tight Binding Toy Model Band (1D) : PY-501 Assignment 3

This document describes the calculation of band structure and density of states for a 1D tight binding toy model Hamiltonian. The Hamiltonian and tight binding parameters are defined. The Schrodinger equation is solved numerically to obtain the band structure by diagonalizing the Hamiltonian over a range of k-values. The density of states is then calculated by replacing the delta function with a Gaussian and evaluating the density of states as a function of energy. Plots of the calculated band structure and density of states are presented.

Uploaded by

Rupesh Kannan
Copyright
© © All Rights Reserved
Available Formats
Download as PDF, TXT or read online on Scribd
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PY-501 Assignment 3

R K Rupesh1
1
School of Physics, University of Hyderabad (20PHMP07)

I. CALCULATION OF BAND STRUCTURE

1. The tight binding toy model Hamiltonian is :


X X
H=t (|i⟩ ⟨i + 1| + |i + 1⟩ ⟨i|) + Vi |i⟩ ⟨i| (1)

2. Solving the Schrödinger equation H |ψ⟩ = E |ψ⟩ in the Probability amplitude basis, leads to the following eigen-
value problem:

V1 t 0 0 0 0 te−ikℓ ϕ1 ϕ1
    
 t V2 t 0 0 0 0   ϕ2   ϕ2 
 0 t V3 t 0 0 0   ϕ3  ϕ3
    
 
 0 0 t V4 t 0 0   ϕ4  = En (k)  ϕ4 (2)
    

 0 0 0 t V5 t 0  ϕ  ϕ 
  5   5 
 0 0 0 0 t V6 t  ϕ  ϕ 
6 6
teikℓ 0 0 0 0 t V7 ϕ7 ϕ7
 
1 1 1 1 1 1
3. My choice of {Vi } = , , , , , 1,
6 4 3 5 2 7
And the other parameters are t = 1, ℓ = 7.
−π π
4. The matrix was diagonalized numerically1 for a range of k values { , } and the eigen-values En (k) were
ℓ ℓ
plotted as a function of k.

Tight Binding Toy Model Band (1D)


n=1 n=2 n=3 n=4 n=5 n=6 n=7

2
Energy, k (eV)

0.4 0.2 0.0 0.2 0.4


Wave-vector, k

FIG. 1. Band Structure for the Hamiltonian Eq. (1).


2

II. CALCULATION OF DENSITY OF STATES

1. The formula for Density of States (DOS) is,


XX
D(E) = δ (E − En (k)) (3)
n k

2. The summation over k becomes an integral since the values are continuous. Hence,
XZ
D(E) = dk δ (E − En (k)) (4)
n k

3. The delta function was replaced by a narrow Gaussian centered at E.


XZ
D(E) = dk G (E, En (k)) (5)
n k

(x − µ)2
 
1
G(µ, x) = √ exp − (6)
σ 2π 2σ 2

Where, σ = 10−4
4. Evaluating Eq. (5), the D(E) v/s E plot were made.

Tight Binding Toy Model DOS (1D)


120 DOS

100
Density of States, D( )

80

60

40

20

0
2 1 0 1 2 3
Energy, k (eV)

FIG. 2. DOS for the Band structure

1
Computations were done using NumPy - Python 3.9.

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