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Vibration
One-Dimensional
Model # 1:
The Monatomic
Chain
1- Dimensional Model # 1:
The Monatomic Chain
• Consider a
Monatomic Chain of
Identical Atoms
with nearest-neighbor, “Hooke’s Law”
type forces (F = - Kx) between the atoms.
• This is equivalent to a force-spring
model, with masses m & spring
constants K.
• Consider a typical interatomic potential as is
illustrated in the figure:
V(r)
Repulsive
a = lattice constant
0
a r1, r2 = “atomic radii”
Attractive
r2 r1
• Assume V(r) is known & expand it in a Taylor’s
series in displacements about the equilibrium
separation a, keeping only up through quadratic
terms in the displacements (r-a).
V(r)
K (u n1 u n )
• The force to the left is:
Un-1 Un Un+1
K (u n u n1 )
Total Force = Force to right – Force to left
..
dt
Undisplaced 0 Displaced
Position: xn na Position: xn na un
• Put all of this into the equation of motion:
..
m
2
Ae
i kxn0 t K Ae
i kxn10 t 2A e i kxn0 t Ae i kxn10 t
k ( n 1) a kna k ( n 1) a
kna
2 i kna t
m A e K Ae
i kna ka t
2A e
i kna t
Ae
i kna ka t
2
m A e
i kna t
K Ae i kna t
e
ika
2A e
i kna t
Ae
i kna t
e
ika
Cancel Common Terms & Get:
m 2 K eika 2 eika
• Mathematical Manipulation finally gives:
k
–л/a 0 л/a 2л/a
Na 2 2
Na p Nk p
p k a
• Physical significance of wave numbers k outside the
First Brillouin Zone [-(π/a) k (π/a)]?
•At the Brillouin Zone edge:
Green:
k = (0.85)π/a x
or = 2.35 a
Dispersion K
max 2
Relation: m
C B A Vs / k
4K ka
sin
m 2
-π/a 0 π/a 2π/a kk
k 0;
For visualization purposes, it
is sometimes useful to
visualize a plane of atoms,
made up of a large number
of parallel chains like the
one we just analyzed.
See the next few slides:
• Lets briefly look in more detail at the group velocity, vg.
The dispersion relation is:
4K ka
sin
m 2
So, the group velocity is:
vg (dω/dk) = a(K/m)½cos(½ka)
vg = 0 at the BZ edge [k = (π/a)]
• This tells us that a wave with λ corresponding to a zone
edge wavenumber k = (π/a) will not propagate.
• That is, it must be a standing wave!
• At BZ edge, the displacements have the form (for site n):
Un= Uoeinka = Uo ei(nπ/a) = Uo(-1)n
Group Velocity, vg in the 1st BZ
vg (dω/dk) = a(K/m)½cos(½ka)
At the 1st BZ Edge:
vg = 0
• This means that a wave
with λ corresponding to a
zone edge wavenumber
k = (π/a)
Will Not Propagate!
• That is, it must be a
Standing Wave!
One-Dimensional Model # 2:
The Diatomic Chain
• Consider a Diatomic Chain of Two Different Atom Types
with nearest-neighbor, Hooke’s Law type forces (F = - kx)
between the atoms. This is equivalent to a force-spring
model with two different types of atoms of masses, M & m
connected by identical springs of spring constant K.
(n-2) (n-1) (n) (n+1) (n+2)
K K K K
M M m M a)
m
a
b)
..
mu n .. K (un un1 ) K (un1 un2 )
-1
Equation of Motion
mu n K (un 2un1 un2 ) for m
-1
• As before, assume harmonic (plane wave) solutions for
the atomic displacements Un:
M m M m M
2 MAe 2
K Ae
2 Ae 2 Ae
2 2
kna
i
t kna
i
t i ka
kna
i
t
kna
i t i ka
2 MAe 2
K Ae 2 e 2 2 Ae 2 Ae 2 e 2
Cancel Common Terms
ka
i
ka
ka
2 M K e 2 2 e 2 2 M 2 K 1 cos
i
2
A 2 me
K Ae 2 2 Ae
Ae
2 2 2
kna
i
t i ka i kna
t
kna
i
t i ka
kna
i t i 2 ka
2 mAe 2
e 2
K Ae 2 2 Ae 2 e 2 Ae 2 e 2
Cancel Common Terms
i
ka
i
ka
ika
me
2
K 1 2 e e
2 2
ka
i
ka
i
ka
2 m 2 K cos
m K e 2 e
2 2 2
2
eix eix 2cos x
• The Equation for M becomes:
(1)
(2)
• (1) & (2) are two coupled, homogeneous, linear algebraic
equations in the 2 unknowns α & ω as functions of k.
• More algebra gives: 2 K cos(ka / 2) 2K 2 M
2K m
2
2 K cos(ka / 2)
2
ka
4 K 2 (1 cos 2 ( )) 2 K 2 (m M ) 4 Mm 0
2
mM 2 2 sin ( ka / 2)
2
2K (
4
) 4 K 0
mM mM
b b 2 4ac
The 2 roots are: x1,2
2a
K ( m M ) m M 4sin 2
(ka / 2) 1/ 2
2
K [( )
2
]
mM mM mM
• So, the resulting quadratic equation for ω2 is:
A ω+ = “Optic” Modes
B
C
ω- = “Acoustic” Modes
( = 2a)
Near BZ edge [q = (π/a)]
Optic Modes (Optic Branch) (Assuming M1 > M2)
The Optic Mode becomes:
(ω+)2 2K/M2
Gap The Acoustic Mode becomes:
(ω-)2 2K/M1
So, at the BZ edge, the vibrations of
wavelength = 2a for the 2 modes
behave as if there were 2 uncoupled
masses M1 & M2, vibrating
Acoustic Modes independently with identical springs
(Acoustic Branch) of constant K.
• Again briefly examine limiting solutions at points 0, A, B & C. In
the long wavelength region near k = 0 (ka«1), sin(ka/2) ≈ ½ka.
A
B
C
K (m M ) m M 2 4sin 2 (ka / 2) 1/ 2
1,2 2 K [( ) ]
mM mM mM
The root with the minus sign gives
A
B
C
the minimum value of the
acoustic branch:
The root with the positive sign gives the maximum value
of the optic branch:
OR
Substituting min
2
ac
into the expression for the relative amplitude α:
2 2 2 K 2
M
min ac
2 K(k a ) 1
2(m M) 2 K cos(ka / 2)
This solution corresponds to long-wavelength vibrations near
the center of the BZ at k = 0. In that region, M & m oscillate
with same amplitude & phase. Also in that region ω = vsk,
where vs is the velocity of sound & has the form:
A
1/ 2
B
w K
C vs a
k 2( m M )
K ( m M ) K ( M m) 2K 2
2K
2
max ac OR minop m
Mm M
(C) (B)