Physics 361 Solutions to Problem Sets 3,4

November 1, 2002

1 Typical Compressibilities and Frequencies

"µ ¶ µ ¶6 #
σ12 σ
φ(r) ≡ 4² −
r r

We need to estimate both N , the number of atoms in 1 cm3 and the change in energy per
atom ∆u during the compression. For the Lennard-Jones potential, the equilibrium√spacing
is r0 = 21/6 σ. The FCC crystal structure has coordination number 12, a = r0 2, and
volume per atom v = a3 /4. For σ = 5.40 A this gives N = V /v = 2.5 × 1022 . For the change
in potential energy, ∆u = 12 · 12 · [φ(r0 − ∆r) − φ(r0 )] with [(r0 − ∆r)/r0 ]3 = 0.99 for a
compression of 1%. The result is ∆u = 24² × 10−3 . The value ² = 0.167 × 10−13 erg gives
N ∆u = 0.1 J.
The bulk modulus B is related to the pressure P and the volume V by
à !
∂P
B ≡ −V
∂V
∂P
= −
∂(ln V )
µ ¶
1
P = B ln(Vi /V ) = B ln ≈ Bδ 0
1 − δ0
where δ 0 ≡ (Vi − V )/Vi . The work is then
Z Vf
W = − P dV
Vi
Z δ
= Vi Bδ 0 d(δ 0 )
0
1
= BVi δ 2
2
where δ ≡ (Vi − Vf )/Vi = 0.01. The bulk modulus of iron is 160 GPa, so the energy required
to compress one cubic centimeter by one percent is 12 (160×109 Pa)(10−6 m2 )×10−4 = 8.0 J.

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The bulk modulus of water is 2.2 GPa, giving 0.11 J. This is to be compared to 0.10 J for
argon.
For small displacements, φ(r0 + ∆r) − φ(r0 ) = 36²(∆r/r0 )2 to leading order in ∆r/r0 .
This means the effective spring constant between nearest neighbors is k = 72²/r02 = 0.824
N/m for argon. Using the atomic mass 40 for argon, as well as the assumption that the net
restoring force
q for the 12 nearest neighbors is roughly 12 times the single-neighbor restoring
force, ω = 12k/m = 1.22 × 1013 s−1 for the angular frequency. This corresponds to a
photon wavelength λ = 155 µ and energy 8 meV = 1.28 × 10−21 J. At room temperature,
kB T = 4.14 × 10−21 J, which is comparable. The energy of a spin flip is given by the Bohr
magneton µB = 9.27 × 10−24 J/Tesla which, in a field of 1 Tesla, is smaller by 2 orders of
magnitude. √
The diamond structure is given on page 76. It has coordination number 4, r0 = a 3/4,
v = a3 /8. With the values ² = 3 eV and σ = 0.168 nm, we find h̄ω = 300 meV, about 40
times the vibration frequency of argon.

2 Lennard-Jones chain
The equilibrium length of the entire chain is N r0 . If the chain is stretched by a factor γ,
then the nearest neighbor spacing becomes r̃ = r0 + ∆r = (1 + γ)r0 . The force per atom f
required to stretch the chain is given by the first derivative of the potential:
² h i
f = −φ0 (r̃) = 4 −3(1 + γ)−13 + 3(1 + γ)−7 ≈ −72γ²/r0
r0
To find the dispersion of compressional waves, note that the second derivative of φ gives
the effective spring constant at the new equilibrium position:
4² h i ²
kL = φ00 (r̃) = 2
39(1 + γ)−14
− 21(1 + γ)−8
≈ 72 2 (1 − 21γ)
r0 r0
Then the dispersion for small oscillations becomes ω(p) = 2ωL | sin(pr̃/2)| where ωL =
q
kL /m. In the long wavelength limit, ω(p) → pωL r̃, which gives the velocity
µ ¶ µ ¶
21 19
cL = ωL r̃ ≈ ωL |γ=0 r0 1 − γ (1 + γ) ≈ ωL |γ=0 r0 1 − γ
2 2
and the speed of waves decreases as the chain is stretched.
The potential for tranverse motion of atom i is
q q
U (yi ) = φ( r̃2 + (∆yi )2 ) + φ( r̃2 + (∆yi+1 )2 )
where ∆yi = yi − yi−1 . The effective spring constant is
q ¯
¯ ²
kT = 2
∂∆y φ( r̃2 + (∆y)2 )¯
¯ = φ0 (r̃)/r̃ ≈ 72γ
∆y=0 r02
The long wavelength form of q the dispersion applies and cT = ωT r̃. Relative to the longitu-
√
dinal speed this is cT /cL = kT /kL = γ.

2
3 2D Specific Heat
R
The density of states integral in two dimensions is d2 k/(2π)2 → kdk/2π. For a linear
dispersion ω = ck, the density of states is g(ω) = ω/(2πc2 ). There is one transverse and one
longitudinal mode, so the total density of states (per unit volume) is g(ω) = ω/(2π) · (1/c2L +
1/c2T ).
Suppose the longitudinal dispersion has a maximum at k0 as ωL (k) = ω0 − A(k − k0 )2 .
A quadratic dispersion has a constant density of states in two dimensions since dω ∝ |k −
k0 | d|k − k0 |. Specifically,
Z
g(ω) = d2 k/(2π)2 δ(ω − ω0 − A(~k − ~k0 )2 )

Defining (~k − ~k0 ) as ~x,

Z Z
1
g(ω) = (2πdx )/(2π) δ(ω − ω0 − Ax ) = π/(2π) (1/A) d(Ax2 ) δ(ω − ω0 − Ax2 ).
2 2 2 2
2
The integral is 1, so that
g(ω) = (4πA)−1
However, there are no states above the maximum, so the density of states changes discon-
tinuously at ω0 from (4πA)−1 below to zero above.

4 Phonon numbers in a mode

The probability of the occuption number of the mode being n is Pn = e−βh̄ωn /Z, so the most
probable occupation number is always n = 0. For the variance, note that h(n − hni)2 i =
hn2 i − hni2 .
D E ∞
X
2
n = Pn n 2
n=0
∞
1 X
= n2 e−βh̄ωn
Z n=0
X∞
1 1
= 2
∂β2
e−βh̄ωn
Z (h̄ω) n=0
1 1
= ∂ 2 Z(β)
Z (h̄ω)2 β

The partition function is Z(β) = (1 − e−βh̄ω )−1 . The result can be simplified using eβh̄ω =
hni−1 + 1 to give hn2 i = hni (2 hni + 1) and
D E
n2 − hni2 = hni2 + hni

For small hni, the variance is of order hni. For large hni it is of order hni2 .

3
5 Poor man’s localization
From the frequency ω 2 = (K + G)/M and the dispersion ω(k) we obtain the condition
K 2 + G2 + 2KG cos ka = 0. The solution is to take k = π/a ± il so that cosh(la) =
(K 2 + G2 )/2KG. Since the right-hand side is always greater than 1 (by (K − G)2 > 0)
there is always a real number l that satisfies this equation. The corresponding modes decay
as (−1)n e−l(na) where (na) is the distance from the end of the chain. The limit K → G is
√ and we may take cosh(la) ≈ 1 + (la) /2 = (K + G )/2KG with
2 2 2
a long wavelength limit,
solution la = |K − G|/ KG. The penetration depth can be defined as 1/l → Ka/|K − G|
in this limit.

6 Inelastic scattering
The amplitude of particles arriving at the detector is
X
ψ(t) = Ae−iΩt eiq·r(R,t)
R
X
−iΩt
= Ae eiq·[R+u0 cos(k·R−ωt)]
R
X · ³ ´ ¸
−iΩt 1
≈ Ae eiq·R
1 + i (q · u0 ) ei(k·R−ωt) + e−i(k·R−ωt)
R 2

where we have expanded for q · u0 ¿ 1. Rearranging,

X 1 X 1 X
ψ(t) ≈ Ae−iΩt eiq·R + i A (q · u0 )e−i(Ω+ω)t ei(q+k)·R + i A (q · u0 )e−i(Ω−ω)t ei(q−k)·R
R 2 R 2 R

At this point, we can see that the scattered beam will contain frequencies Ω ± ω.
In this form, we can see that the lattice sums of the form exp iK · R will vanish unless K
is in the reciprocal lattice. Therefore, the strongest peaks will be at q = K in the reciprocal
lattice, and secondary peaks will appear at q = K ± k with intensity diminished by a factor
(q · u0 )2 /4.
Since the crystal has no particular alignment, only K = 0 in the reciprocal lattice is
guaranteed to backscatter coherently, so that q = ±k. Note that the definition of ψ(t)
implies q = kin − kout . Since the radiation is backscattered (kin is antiparallel to kout ) and
the wavevector of the phonon is parallel to kout , then k is antiparallel to q and q + k = 0.
Backscattered radiation will add coherently only for the component of ψ(t) which varies as
ei(q+k)·R . This component has time dependence e−i(Ω+ω)t implying that its energy is Ω + ω.
Energy is added to the beam, since it is reflected from an approaching wave.