Physics 725: Assignment 1

(to be submitted by Tuesday, September 20, 2016)

1. Consider the two-dimensional crystals labelled I and II.

(I) (II)

Answer each of the following questions for both the type-I and type-II cases.

(a) Provide a set of lattice vectors {a 1, a2 } that describes the Bravais lattice. Hint: Start from a particular
atom and find the two shortest, non-collinear vectors that connect the atom to two equivalent ones in
adjacent unit cells; equivalent here means the same atom in the same local environment.
Crystal I. a 1 = 2ae x , a2 = ae y . Crystal II. a 1 = a(e x + e y ), a 2 = a(e x − e y ).
(b) Introduce a dummy lattice vector a 3 = e z , directed out of the plane of the crystal, and compute the
area of the unit cell Ω0 = (a 1 × a 2 ) ⋅ a 3 .
2 2
Crystal I. Ω0 = (2ae x × ae y ) ⋅ e z = 2a . Crystal II. Ω0 = a(e x + e y ) × a(e x − e y ) ⋅ e z = 2a .
(c) Construct a basis {τ} for the atoms in each unit cell.
This basis works for both Crystals I and II.

τ●,1 = 0 τ,1 = (a/2)e y τ⭑ = (a/2)e x

τ●,2 = ae x τ,2 = ae x + (a/2)e y τ⭐ = (3/2)a x

(d) Determine the corresponding reciprocal lattice vectors and identify the Brillouin zone (BZ) using
the Wigner-Seitz construction.
2π 2π π
Crystal I: g1 = a × e z = 2 ae y × e z = − a e x
Ω0 2 2a
2π 2π 2π
g2 = e z × a 1 = 2 e z × 2ae x = a e y
Ω0 2a
2π 2π π
Crystal II: g1 = a 2 × e z = 2 a(e x − e y ) × e z = a (−e x − e y )
Ω0 2a
2π 2π π
g2 = e × a 1 = 2 e z × a(e x + e y ) = a (−e x + e y )
Ω0 z 2a
 (e) Indicate which of the following is a symmetry of Crystal I/II:
– translation by ae x no/no
– translation by ae y yes/no
– inversion through a point coinciding with a filled square no/yes
– rotation by π/2 through a point coinciding with a filled circle no/no
– rotation by π through a point coinciding with a filled circle no/no
– mirror reflection across a line running vertically through stars only yes/yes
– mirror reflection across a line running diagonally through circles only no/no
– translation by ae x followed by a mirror reflection across a line running horizontally through
squares only (an example of a glide) no/yes

2. Imagine a molecular rope made up of an alternating sequence of atoms A and B, where the AB bonding
length is a constant value a.

(a) Sketch this system and explain why it should be viewed as a crystal.
The system consists of repeated unit cells of length 2a containing on A atom and one B atom:
⋯A—B—A—B—A—B—A—B—A⋯
ÍÒÒ Ò Ò Ò Ò Ò Ò Ò Ò ÑÒÒ Ò Ò Ò Ò Ò Ò Ò Ò ÏÍÒÒ Ò Ò Ò Ò Ò Ò Ò Ò ÑÒÒ Ò Ò Ò Ò Ò Ò Ò Ò Ï
2a 2a
(b) The atomic positions are given by RA = R + τA = 2na, and RB = R + τB = (2n + 1)a, where n is
an integer. Provide definitions of the lattice vectors and basis.
There is a single lattice vector a1 = 2a and two basis vectors τA = 0 and τB = a.
(c) Give a definition for the reciprocal lattice {G} and show that it is indeed reciprocal to the Bravais
lattice {R}. The best way to do this is to prove that exp(iGR) = 1 for all possible choices of G and
R.
The Bravais lattice and reciprocal lattice are {R} = a1 Z = 2aZ and {G} = g1 Z = (π/a)Z. Every
choice for G and R satisfies exp(iGR) = exp[i(2a × m)(π/a × n)] = exp(2πi × mn) = 1 for
particular integers m and n.
(d) In the ground state, any physical properties of the system will share the periodicity of the lattice and
admit an expansion
iGr
f (r) = ∑ f G e .
G

Show that f (r + R) = f (r) for any R in the Bravais lattice.

iG(r+R) iGr iGR iGr

f (r + R) = ∑ f G e = ∑ fGe e = ∑ fGe = f (r)
ÍÒÒ Ò Ò ÑÒ Ò Ò Ò Ï
G G =1 G

(e) What condition on the coefficients f G ensures that f (r) is real?

∗
iGr ∗ −iGr inversion G → −G iGr
f (r) = (∑ f G e ) = ∑ fGe
∗ ∗
−−−−−−−−−−−→ ∑ f −G e
G G G

ensures that f (r) = f (r) .

∗ ∗
Hence f G = f −G
(f) Consider a single electron living along the molecular rope. Argue that the most general form of its
wave function is
i[Gr+θ(r)]
ψ(r) = ∑ f G e .
G
 All physical quantities in the crystalline environment must share the periodicity of the underlying
2
Bravais lattice. This implies that the electron density ∣ψ(r)∣ is perdiodic. The probability amplitude
iθ(r)
ψ(r), on the other hand, is periodic up to an arbitrary phase e , which can be different at each
point in space.
(g) Show that
1 2a 2 2
∫ dr ∣ψ(r)∣ = ∑ ∣ f G ∣ .
2a 0
G

1 2a ∗ ∗ −i[Gr+θ(r)]
′
i[G r+θ(r)]
∫ dr ψ(r) ψ(r) = ∑ f G e ⋅ ∑ f G′ e
2a 0
G ′ G
2a
∗ 1 i(G −G)r
′
= ∑ f G f G′ ∫ dr e
2a 0
G,G ′ ÍÒÒ Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò ÑÒ Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ò Ï
δG, G ′
2
= ∑∣ f G ∣
G