PH 418: Assignment 5
Submit by 11 PM on Apr 1, 2025
1. Dirac Fermion Perfect Transmission at Normal Incidence
Consider the scattering problem of a 2D Dirac fermion incident on a y-independent potential
V (x). Assume that V (x) = 0 for x < 0 and x > L. The region 0 < x < L will be referred to
as the scattering region.
The eigenstate of Dirac Hamiltonian with energy E follows the following equation:
Hψ(r) = Eψ(r) (1)
H = vp.σ + V (x)12
V (x) −iℏv∂x − ℏv∂y
= (2)
−iℏv∂x + ℏv∂y V (x)
ψ1 (r)
ψ(r) = (3)
ψ2 (r)
Since the potential is y-independent, momentum along y-direction is conserved. Thus, we
can choose the wavefunction to be an eigenstate of py with eigenvalue ℏky . We have:
iky y ϕ1 (x)
ψ(r) = e (4)
ϕ2 (x)
(a) Write down the Dirac equation as two coupled first-order differential equations in terms
of the components ϕ1 (x), ϕ2 (x). Assuming normal incidence on the scattering region,
set ky = 0.
(b) Convert the two equations to the linear combinations ϕ± = ϕ1 ± ϕ2 . Show that this
gives two decoupled first order differential equations - one for purely ϕ+ (x), and another
for purely ϕ− (x).
(c) Solve the equations in (b) outside the scattering region, i.e. for x < 0 and x > L where
V (x) = 0. Show that ϕ+ (x) corresponds to the right moving mode and ϕ− corresponds
to the left moving mode.
(d) Solve the full equations found in part (b) by setting ϕ± (x) = A± eif± (x) . Determine
f± (x) in an integral form for any general V (x).
(e) In a general scattering problem, if a right-moving particle is incident from the left side
at x = 0, it may get reflected back and become a left moving mode in the region x < 0.
Or, it may get transmitted at x > L in a right-moving direction. The amplitude in
x > L region must be purely right-moving.
Using this, show that there is no reflection to a left-moving mode in x < 0 region in our
case.
1
k 2 2
(f) Let us compare our result with the free electron case that has dispersion E(k) = ℏ2m
with other conditions staying the same, i.e. ky = 0 and V (x) is independent of y. Here,
when E < max(V (x)), the potential gives rise to a barrier though which the electron
might tunnel through and transmit on the right region.
However, the transmission is never perfect in free electron case and the transmission
probability decreases exponentially in barrier height and length. Why is transmission
perfect for Dirac particle when E < max(V (x))?
2. Strained Graphene
Let us imagine applying a strain to graphene so that the hoppings become anisotropic and
one breaks the six-fold rotational symmetry down to inversion symmetry. For simplicity, we
will assume that the distance between carbon atoms a stays constant, it is only the hoppings
that gets modified.
As seen in the graphene model in class, √ each carbon atom has three bonds. One is along x̂
−x̂± 3ŷ
direction and the other two are along 2 directions for the A sublattice. For B sublattice,
√
x̂± 3ŷ
one of the bonds is along −x̂ direction while the other two are in 2 directions.
Assume that the hoppings for the horizontal bonds is given by t > 0. And all other bonds
have hopping amplitude t′ such that 0 < t′ ≤ t. When t′ = t, we have no strain. On the other
hand, t′ < t implies that the graphene sheet is being stretched along y-direction. This is also
shown in the following figure:
The primitive lattice vectors can be taken to be:
√ √
3a √ 3a √
R1 = 3x̂ + ŷ , R2 = 3x̂ − ŷ (5)
2 2
(a) Write down the tight-binding Hamiltonian H for strained graphene in real space basis.
(b) Using Bloch’s theorem, find the 2 × 2 Hamiltonian for each k point, i.e. h(k).
(c) Show that h(k) possesses both inversion and time-reversal symmetries. Why does it
break three-fold rotational symmetry about the A carbon atom?
(d) Write down the energy eigenvalues E± (k) of upper and lower bands using the solution
of 2 × 2 Hamiltonian.
(e) Using h(k), determine the positions of Dirac points for 0 < t′ < t. For small deviation
′
from the isotropic case, i.e. 0 < 1 − tt ≪ 1, how are the Dirac points moving as strain
is increased?
(f) Show that for t′ /t < γ < 1, the Dirac points don’t exist. Determine the critical value γ.
2
(g) Show that at t′ /t = γ, the two Dirac points are at the same location, k = M , in Brillouin
zone.
(h) Expand E± (k) near the location of two merger of two Dirac points when t′ /t = γ. Show
that the dispersion is linear along x-direction while it is quadratic along y-direction.
3. Packing Efficiency and Coordination Number
In this problem we’ll calculate the packing efficiency and coordination number for different
lattices in 2D and 3D. Calculate the packing fraction upto two decimal places of precision.
(a) Consider the square lattice in 2D as shown above. Assume that each site of the lattice is
occupied by a disk shaped atom of radius a such that neighboring atoms touch each other.
Using the unit cell of square lattice, determine what fraction of the area is occupied by
the disk and what fraction is empty. What is the coordination number of each atom?
Coordination number is the number of neighbors that an atom directly touches.
(b) Repeat it for the triangular lattice as shown in the figure.
(c) Consider the body-centered cubic lattice in 3D. Assume that each lattice site is occupied
by a spherical atom of radius a with atoms touching each other just like 2D examples.
Determine the fraction of the volume of a unit cell occupied by the atoms and the fraction
that is empty. You can use the conventional cubic unit cell for this purpose or some
other method. What is the coordination number of an atom in bcc lattice?
(d) Repeat the above for face-centered cubic lattice.