EE207 Assignment 1

Anuranan Das

Roll-18D070037

The kroneig-Penny model:

Here in Kroneig-penny model we put up certain assumption and approximation to get an analytical
solution to the energy values involved in the 1D crystal.Normally the Potential profile in an 1D crystal
may be visualized as

However as per the approximations of the kroneig penny model, we use the following potential ptofile
to “ease the calculations” to some extent like this.

Now we proceed to solve the kroneig-penny model analytically with appropriate values of a,b And U0.

The relevant equations to be solved were

Plotting the LHS of the equation with Zeta we produced a plot given below

Here the right hand side of the equation can take only values between 1 and -1. The values of the
allowed energy states for the electron in the crystal are the ones where -1<f(Zeta)<1.

Next we proceeded to write and explain the code for reduced zone representation. The plot generated
was

Now for the allowed energy values we found the above plot. There are certain energy values for which
no values of k are possible as clearly visible. This are those energy values where f(zeta)>1 or f(zeta)<-1.
A set of all distinct solutions lie in the given range of k indeed. Increasing the k-value by 2*pi/(a+b)
doesn’t do any difference due to the periodic wall considerations of the solution. Hence band diagram is
obtained here in the plot by shifting the part of the plots by multiples of 2*Pi/(a+b).

The extended zone representation was plotted as

In the extended zone representation we again missed some values of energy corresponding to the
values of k owing to the same constraint of f(zeta)>1 or f(zeta)<-1. This gives rise to the band gaps
between the energy levels. Otherwise for all values of energy possible there exists some value of k
corresponding to it. For greater and greater values we almost get a continuum of values, so the particle
with very high momentum almost behaves like a free particle in the crystal.

Finite differencing method:-

The approach to solve numerically is transforming differential equation to matrix equation. We set
up a lattice of discrete points and record the value of function at each lattice point. It can be
viewed as sampling of a continuous function into certain discrete values.

We first create the lattice for a 1D problem:

This happens to be for all discrete grid points considered in a crystal with certain no. of atoms. Then we
proceed to find the dependency relation for the adjacent atoms’ Hamiltonian matrix. Then finally for
energy calculation we find the eigenvalues of the matrix and find the relative energy values. And
consequently plotted the wavefunctions with respect to the increasing energies. The relevant matrix
equation is given as:

The potential profile was taken as:

Now the eigenvalues are finally plotted along with the increasing energies and so for certain bands of
energies single eigenvalues were seen in the beginning. The discontinuity in the beginning refers to the
band gap of allowed energy levels. However as the energy increases the energy gaps get smaller and
smaller and seem to reach a continuum corresponding to the approximate free electron energy. So this
agrees well in nature to the one we found by analytically solving the kroneig-penny model.
Although it seems from the pictures that the corresponding energies of the the same eigenvalues are
almost the same it isn’t so actually. So we plotted the wavefunctions for the initial six eigenvalues to
show that they are not the same.
Sources:

 The code for the first exercise of kroneig-penny model was partially borrowed from a git project.
The codes are hereby attached in the zip file.