One-Dimensional Lattice Vibrations Using the Lagrangian

Formalism

1 One-Dimensional Lattice Vibrations Using Lagrangian

Consider a one-dimensional lattice consisting of identical particles, each with mass m, arranged in a
straight line with equal equilibrium spacing a. We label the particles with an integer n, where n ranges
over all integers (assuming an infinite lattice for simplicity, though boundary conditions could be applied
for a finite system). The equilibrium position of the n-th particle is:

x0n = na,

where a is the lattice constant. When the lattice vibrates, each particle is displaced from its equilibrium
position by a time-dependent displacement un (t), so the actual position becomes:

xn (t) = na + un (t).

We assume harmonic interactions between nearest neighbors, characterized by a spring constant k,

modeling the restoring force as a linear approximation to the interatomic potential.

1.1 Diagram of the Lattice

To visualize the system, consider the following schematic of the 1D lattice:

x00 = 0a x01 = 1a u1x02 = 2a x03 = 3a u3x04 = 4a x05 = 5a u5

n=0 n=1 n=2 n=3 n=4 n=5

Figure 1: Schematic of a 1D lattice with particles at equilibrium positions x0n = na, connected by
harmonic springs (spring constant k). Red arrows indicate example displacements un .

This diagram shows particles at equilibrium, connected by springs, with displacements un indicated
for a few sites.

1.2 Kinetic Energy

The kinetic energy arises from the motion of each particle. The velocity of the n-th particle is the time
derivative of its position:
d
ẋn = (na + un ) = u̇n ,
dt
since na is constant. The kinetic energy of the entire lattice is the sum over all particles:
X1
T = mu̇2n .
n
2

This assumes an infinite lattice, but for a finite lattice of N particles, the sum would be from n = 0 to
N − 1, with appropriate boundary conditions (e.g., fixed or periodic).

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1.3 Potential Energy
The potential energy comes from the harmonic interactions between nearest neighbors. The relative
displacement between particles n and n+1 is un+1 −un , stretching or compressing the ”spring” connecting
them. The potential energy for a single pair is:
1
Vn,n+1 = k(un+1 − un )2 ,
2
and summing over all pairs in the lattice:
X1
V = k(un+1 − un )2 .
n
2
1
The factor of ensures the energy is not double-counted, and k represents the stiffness of the harmonic
2
potential, approximating the interatomic forces near equilibrium.

1.4 Lagrangian
The Lagrangian is defined as the kinetic energy minus the potential energy:
X1 X1
L=T −V = mu̇2n − k(un+1 − un )2 .
n
2 n
2
This encapsulates the dynamics of the system, balancing the energy of motion against the energy stored
in the lattice deformations.

1.5 Euler-Lagrange Equations

To find the equations of motion, apply the Euler-Lagrange equation for each coordinate un :
 
d ∂L ∂L
− = 0.
dt ∂ u̇n ∂un

1.5.1 Kinetic Term

The partial derivative of L with respect to u̇n isolates the kinetic contribution:
!
∂L ∂ X1
2
= mu̇m = mu̇n ,
∂ u̇n ∂ u̇n m 2
since only the m = n term depends on u̇n . The time derivative is:
 
d ∂L
= mün ,
dt ∂ u̇n
d2 un
where ün = dt2 is the acceleration.

1.5.2 Potential Term

The potential V involves un in two terms: (un − un−1 ) and (un+1 − un ). Compute:
X1
V = k(um+1 − um )2 .
m
2
Differentiate with respect to un :
 
∂V ∂ 1 2 1 2
= k(un − un−1 ) + k(un+1 − un ) ,
∂un ∂un 2 2
∂
1 
since only the m = n−1 and m = n terms involve un . Calculate each: - For m = n−1: ∂un 2 k(un − un−1 )2 =
k(un − un−1 ), - For m = n: ∂u∂ n 12 k(un+1 − un )2 = k(un − un+1 ).
 

Sum them:
∂V
= k(un − un−1 ) + k(un − un+1 ) = k(2un − un−1 − un+1 ).
∂un
Since L = T − V :
∂L ∂V
=− = k(un−1 + un+1 − 2un ).
∂un ∂un

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1.5.3 Equation of Motion
Combine:
mün − k(un−1 + un+1 − 2un ) = 0,
mün = k(un+1 + un−1 − 2un ).
This is a discrete wave equation, resembling a finite difference form of the second spatial derivative,
reflecting the restoring forces from neighbors.

1.6 Normal Modes

To solve this, assume a traveling wave solution (normal mode):
un (t) = Aei(qna−ωt) ,
where q is the wavevector, ω is the angular frequency, and A is the amplitude. The exponential form
represents a plane wave propagating along the lattice, with qna = qx0n as the phase at the equilibrium
position.
Compute the terms: - un+1 = Aei(q(n+1)a−ωt) = un eiqa , - un−1 = Aei(q(n−1)a−ωt) = un e−iqa , -
d2 i(qna−ωt)
ün = dt2 Ae = −ω 2 un .
Substitute into the equation of motion:
−mω 2 un = k(un eiqa + un e−iqa − 2un ).
Factor out un (assuming un ̸= 0):
−mω 2 = k(eiqa + e−iqa − 2).
Use the identity eiqa + e−iqa = 2 cos(qa):
−mω 2 = k(2 cos(qa) − 2) = 2k(cos(qa) − 1).
Since cos(qa) − 1 = −2 sin2 (qa/2) (from the half-angle identity):
−mω 2 = 2k(−2 sin2 (qa/2)),
mω 2 = 4k sin2 (qa/2).
Solve for ω: r
4k  qa 
ω= sin .
m 2
The absolute value ensures ω is positive, as frequency is a physical quantity.

1.7 Dispersion Relation

This is the dispersion relation for lattice vibrations (phonons) in a 1D monatomic chain:
r
4k  qa 
ω(q) = sin .
m 2
p
- **Limits**: - As q → 0 (long wavelength), sin(qa/2) ≈ qa/2, so ω ≈ pk/mqa, a linear acoustic mode.
- Maximum frequency at q = π/a (Brillouin zone boundary): ωmax = 4k/m. - **Periodicity**: ω(q)
is periodic with period 2π/a, reflecting the lattice’s discrete nature.
This relation describes how vibrational frequencies depend on the wavevector, crucial for understand-
ing phonon properties in solids.

2 One-Dimensional Diatomic Lattice Vibrations Using Lagrangian

Consider a one-dimensional diatomic lattice with alternating masses m1 and m2 , equally spaced at
equilibrium with lattice constant a between adjacent particles. Label the unit cells by integer n, where
each cell contains two particles: one at position x0n,1 = 2na (mass m1 ) and one at x0n,2 = 2na + a (mass
m2 ). The lattice parameter for the unit cell is 2a. Displacements from equilibrium are un,1 (t) for m1
and un,2 (t) for m2 , so the positions are:
xn,1 (t) = 2na + un,1 (t), xn,2 (t) = 2na + a + un,2 (t).
Assume harmonic nearest-neighbor interactions with spring constant k.

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Diagram of the Diatomic Lattice

u0,1 u1,1
2na 2na + a 2na 2na + a 2na 2na + a 2na 2na + a
m1 m2 m1 m2 m1 m2 m1 m2
u0,2

Figure 2: Schematic of a 1D diatomic lattice with alternating masses m1 (larger circles) and m2 (smaller
circles), connected by springs (spring constant k). Red arrows show example displacements.

Kinetic Energy
The velocities are ẋn,1 = u̇n,1 and ẋn,2 = u̇n,2 , since equilibrium positions are fixed. The total kinetic
energy is the sum over all particles:
X 1 1

2 2
T = m1 u̇n,1 + m2 u̇n,2 .
n
2 2

Potential Energy
The potential energy arises from springs between nearest neighbors: m2 at n to m1 at n + 1, and
m1 at n to m2 at n. The displacement between m1 (at 2na + un,1 ) and m2 (at 2na + a + un,2 ) is
(2na + a + un,2 ) − (2na + un,1 ) = a + un,2 − un,1 , but we consider only the relative displacement
un,2 − un,1 for the spring stretch. Similarly, between m2 and the next m1 :
X 1 1

2 2
V = k(un,2 − un,1 ) + k(un+1,1 − un,2 ) .
n
2 2

Lagrangian
The Lagrangian is:
X 1 1 1 1

L=T −V = m1 u̇2n,1 2 2 2
+ m2 u̇n,2 − k(un,2 − un,1 ) − k(un+1,1 − un,2 ) .
n
2 2 2 2

Euler-Lagrange Equations
Apply the Euler-Lagrange equation for each coordinate: - For un,1 :
 
d ∂L ∂L
− = 0,
dt ∂ u̇n,1 ∂un,1
∂L d
= m1 u̇n,1 , = m1 ün,1 ,
∂ u̇n,1 dt
X 1 1

V = k(um,2 − um,1 )2 + k(um+1,1 − um,2 )2 ,
m
2 2
∂V
= k(un,1 − un,2 ) + k(un,1 − un−1,2 ),
∂un,1
∂L ∂V
=− = k(un,2 + un−1,2 − 2un,1 ),
∂un,1 ∂un,1
m1 ün,1 = k(un,2 + un−1,2 − 2un,1 ).
- For un,2 :
∂L d
= m2 u̇n,2 , = m2 ün,2 ,
∂ u̇n,2 dt
∂V
= k(un,2 − un,1 ) + k(un,2 − un+1,1 ),
∂un,2

4
 ∂L
= k(un,1 + un+1,1 − 2un,2 ),
∂un,2
m2 ün,2 = k(un,1 + un+1,1 − 2un,2 ).

Normal Modes
Assume traveling wave solutions for the two sublattices:
un,1 = A1 ei(q·2na−ωt) , un,2 = A2 ei(q(2na+a)−ωt) = A2 eiqa ei(q·2na−ωt) ,
where q is the wavevector, and the unit cell periodicity is 2a. Define un = ei(q·2na−ωt) , so:
un,1 = A1 un , un,2 = A2 eiqa un ,
un+1,1 = A1 eiq·2a un , un−1,2 = A2 e−iqa un ,
ün,1 = −ω 2 un,1 , ün,2 = −ω 2 un,2 .
Substitute: - m1 (−ω 2 A1 un ) = k(A2 eiqa un + A2 e−iqa un − 2A1 un ),
−m1 ω 2 A1 = kA2 (eiqa + e−iqa ) − 2kA1 = 2kA2 cos(qa) − 2kA1 .
- m2 (−ω 2 A2 eiqa un ) = k(A1 un + A1 eiq·2a un − 2A2 eiqa un ),
−m2 ω 2 A2 = kA1 (1 + ei2qa ) − 2kA2 , ei2qa = cos(2qa) + i sin(2qa),
−m2 ω 2 A2 = kA1 (1 + cos(2qa) + i sin(2qa)) − 2kA2 .
Since un is real in the end, take real parts, but solve as a system first.

Dispersion Relation
Write the coupled equations:
(2k − m1 ω 2 )A1 − 2k cos(qa)A2 = 0,
−k(1 + cos(2qa))A1 + (2k − m2 ω 2 )A2 = 0.
Use 1 + cos(2qa) = 2 cos2 (qa). In matrix form:
2k − m1 ω 2 −2k cos(qa)
  
A1
= 0.
−2k cos2 (qa) 2k − m2 ω 2 A2
For nontrivial solutions, set the determinant to zero:
(2k − m1 ω 2 )(2k − m2 ω 2 ) − 4k 2 cos2 (qa) = 0,
4k 2 − 2k(m1 + m2 )ω 2 + m1 m2 ω 4 − 4k 2 cos2 (qa) = 0,
m1 m2 ω 4 − 2k(m1 + m2 )ω 2 + 4k 2 (1 − cos2 (qa)) = 0,
m1 m2 ω 4 − 2k(m1 + m2 )ω 2 + 4k 2 sin2 (qa) = 0.
Solve the quadratic in ω 2 :
q
2k(m1 + m2 ) ± 4k 2 (m1 + m2 )2 − 16k 2 m1 m2 sin2 (qa)
ω2 = ,
2m1 m2
 s 
m + m (m + m ) 2 − 4m m sin2 (qa)
1 2 1 2 1 2
= k ± ,
m1 m2 m21 m22
 s 
m + m m 2 + 2m m + m2 − 4m m sin2 (qa)
1 2 1 1 2 2 1 2
= k ± .
m1 m2 m21 m22

Simplify the discriminant:

(m1 + m2 )2 − 4m1 m2 sin2 (qa) = m21 + 2m1 m2 (1 − 2 sin2 (qa)) + m22 = m21 + 2m1 m2 cos(2qa) + m22 ,
" p #
2 m1 + m2 m21 + m22 + 2m1 m2 cos(2qa)
ω =k ± .
m1 m2 m1 m2
This gives two branches: the acoustic (lower ω) and optical (higher ω) modes.

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Limits
- q → 0: - Acoustic: ω 2 ≈ 0, ω ∝ q (linear). - Optical: ω 2 ≈ 2k(m 1 +m2 )
m1 m2 . - q = π/(2a) (zone boundary):
Evaluate numerically, but typically a gap exists between branches.
This dispersion relation reflects the two degrees of freedom per unit cell, yielding acoustic and optical
phonon modes, key to understanding diatomic crystal dynamics.

3 One-Dimensional Diatomic Lattice Vibrations Using Lagrangian

Normal Modes
Assume traveling wave solutions for the two sublattices:

un,1 = A1 ei(q·2na−ωt) , un,2 = A2 ei(q(2na+a)−ωt) = A2 eiqa ei(q·2na−ωt) ,

where q is the wavevector, and the unit cell periodicity is 2a. Define un = ei(q·2na−ωt) , so:

un,1 = A1 un , un,2 = A2 eiqa un ,

un+1,1 = A1 eiq·2a un , un−1,2 = A2 e−iqa un ,

ün,1 = −ω 2 un,1 , ün,2 = −ω 2 un,2 .
Substitute: - m1 (−ω 2 A1 un ) = k(A2 eiqa un + A2 e−iqa un − 2A1 un ),

−m1 ω 2 A1 = kA2 (eiqa + e−iqa ) − 2kA1 = 2kA2 cos(qa) − 2kA1 .

- m2 (−ω 2 A2 eiqa un ) = k(A1 un + A1 eiq·2a un − 2A2 eiqa un ),

−m2 ω 2 A2 = kA1 (1 + ei2qa ) − 2kA2 , ei2qa = cos(2qa) + i sin(2qa),

−m2 ω 2 A2 = kA1 (1 + cos(2qa) + i sin(2qa)) − 2kA2 .

Dispersion Relation
Write the coupled equations:
(2k − m1 ω 2 )A1 − 2k cos(qa)A2 = 0,
−2k cos2 (qa)A1 + (2k − m2 ω 2 )A2 = 0.
Determinant condition:
(2k − m1 ω 2 )(2k − m2 ω 2 ) − 4k 2 cos2 (qa) = 0,
" p #
2 m1 + m2 m21 + m22 + 2m1 m2 cos(2qa)
ω =k ± .
m1 m2 m1 m2
The + root is the optical branch, and the − root is the acoustic branch.

Diagrams of Acoustic and Optical Modes

Acoustic Mode

m1 m2 m1 m2 m1 m2 m1 m2

m1 m2 m1 Modem2
Optical m1 m2 m1 m2

Figure 3: Schematic of acoustic (top, blue arrows) and optical (bottom, red arrows) modes in a diatomic
lattice. In the acoustic mode, masses move in-phase; in the optical mode, they move out-of-phase.

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 q ω π
2k(m1 +m2 ) 2a
m1 m2

Optical

Acoustic

0 q
0

Figure 4: Dispersion relation for a diatomic lattice, showing the acoustic (blue) and optical (red) branches
as a function of wavevector q up to the Brillouin zone boundary π/(2a). The acoustic branch starts at
ω = 0 (long wavelength), while the optical branch begins at a finite frequency.

Dispersion Relation Plot

Interpretation
- **Acoustic Mode**: At q = 0, cos(2qa) = 1, ω 2 ≈ 0 (linear in q), masses move in-phase (Fig. 3, top).
- **Optical Mode**: At q = 0, ω 2 = 2k(m 1 +m2 )
m1 m2 , masses move out-of-phase (Fig. 3, bottom). - **Zone
Boundary (q = π/(2a))**: Gap between branches depends on m1 and m2 .
These diagrams illustrate the distinct dynamics of the two phonon branches in a diatomic lattice.