Universität Freiburg – Institut für Physik Freiburg, 06.05.

2024
Applied Theoretical Physics Due: 13.05.2024
Prof. Dr. J. Dzubiella

Exercise 3 for ’Condensed Matter Theory’, SuSe 2024

Email: joachim.dzubiella@physik.uni-freiburg.de
Tutorials: Mr. Sven Pattloch; Dr. Sébastien Groh

3.1 Brillouin zones (4 points)

a) Construct the first, second and third Brillouin zone of a two-dimensional square lattice
with lattice constant a.
b) Determine the reciprocal lattice of a tetragonal crystal a = b = 5 Å, c = 8 Å. Make a
sketch to illustrate the unit cell in the real space and the first Brillouin zone in reciprocal
space. Specify the lengths of the sides of the Brillouin zone. Label the directions in real
space and reciprocal space.

3.2 Scattering (4 points)

BaTiO3 has a primitive cubic lattice and a basis with atoms having fractional coordinates given
by

Ba [0, 0, 0]
 
1 1 1
Ti , ,
2 2 2
     
1 1 1 1 1 1
O , , 0 , , 0, , 0, ,
2 2 2 2 2 2

a) Draw the unit cell with python.

⃗ = S(hkl) , for
b) Assume all atoms are the same. Calculate the X-ray crystal amplitude, F (G)
the (hkl) Bragg reflections.
⃗ = S(hkl) , for the (00l)
c) Calculate the X-ray crystal amplitude for Ba, Ti, O atoms, F (G)
Bragg reflections. For notations, the atomic form factors of Ba, Ti, and O are fBa , fTi ,
and fO , respectively.
d) Calculate the ratio I(002) /I(001) where I(hkl) is the intensity of the X-ray diffraction from
the (hkl) planes. [To obtain explicit numbers, you may assume that the atomic form factor
is proportional to the atomic number, Z (ZBa = 56, ZTi = 22, ZO = 8).]

3.3 Diffraction at diatomic line (4 points)

Consider a line of atoms ABAB...AB, with an A-B bond length of a/2. The atomic form factors
are fA , fB for atoms A, B, respectively. The incident beam of X-rays is perpendicular to the
line of atoms.

a) Show that the interference condition is nλ = a cos θ, where θ is the angle between the
diffracted beam and the line of atoms.
b) Show that the intensity of the diffracted beam is proportional to |fA − fB |2 for n odd, and
to |fA + fB |2 for n even.
 c) Explain what happens if fA = fB .

3.4 Diatomic linear chain: phonons (8 points)

Let us consider a diatomic linear chain of alternating ions of two types with masses M1 and M2
connected by a force constant C between adjacent ions. For notations, the displacements of ions
of type 1 are denoted u1 ((n − 1)a), u1 (na), and u1 ((n + 1)a), and similarly the displacements of
ions of type 2 are denoted u2 ((n − 1)a), u2 (na), and u2 ((n + 1)a). The repeat distance is a.

a) Show that the dispersion relation for the normal modes is

 
C
q
ω2 = M1 + M2 ± M12 + M22 + 2M1 M2 cos ka . (1)
M1 M2

b) Discuss the form of the dispersion relation, and the nature of the normal modes when
M1 ≫ M2 .
c) Like in the lecture, discuss the solutions in the limit k → 0 (long wavelength) and k at the
boundary of the 1st Brillouin zone.
d) Compare the dispersion relation with that of the monoatomic linear chain discussed in the
lecture when M1 ≈ M2 . Why do we distinguish between optical and acoustic phonons?
Why are there forbidden frequencies?