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y Nearest-neighbor vectors:
n1 axˆ n2 ayˆ
a2 n3 axˆ n4 ayˆ
x
a1 Next nearest-neighbor vectors:
p1 axˆ ayˆ p2 axˆ ayˆ
p3 axˆ ayˆ p4 axˆ ayˆ
Atomic displacement vectors:
Atoms, can move in 2D therefore atomic displacements are given by a vector:
u x Rnm , t
u Rnm , t
u y Rnm , t
1
Vector Dynamical Equations
u R2 , t u R1 m, t
m R2 R1 If the nearest-neighbor vectors are known then
the dynamical equations can be written easily.
m
u R1, t ˆ
m
m
u R
d 2u x R1, t
M 2 1
ˆ m
m , t u R1, t . m
ˆ . xˆ
dt
d 2u y R1, t u R
u R1, t . mˆ mˆ .yˆ
M 2 1 m, t
dt
ECE 407 – Spring 2009 – Farhan Rana – Cornell University
M
d 2u Rnm , t u Rnm n j , t u Rnm , t . nˆ j nˆ j
summation
2 1 over 4 nn
dt j 1,2,3,4
u Rnm p j , t u Rnm , t . pˆ j pˆ j
summation
2
j 1,2,3,4 over 4 next
nn
2
Dynamical Equations
M
d 2u Rnm , t u Rnm n j , t u Rnm , t . nˆ j nˆ j
2 1
dt j 1,2,3,4
u Rnm p j , t u Rnm , t . pˆ j pˆ j
2
j 1,2,3,4
Dynamical Equations
M
d 2u Rnm , t u Rnm n j , t u Rnm , t . nˆ j nˆ j
2 1
dt j 1,2,3,4
u Rnm p j , t u Rnm , t . pˆ j pˆ j
2
j 1,2,3,4
3
Solution of the Dynamical Equations
u x Rnm , t u x q i q . R
u Rnm , t
u
R , t
u q
e
nm e i t
y nm y
Then:
u Rnm n j , t
u x Rnm n j , t u x q i q . R nm n j i t
e e
u y Rnm n j , t u y q
i q . n j u x q i q . Rnm i t
e u q e e
y
i q . nj
e u Rnm , t
We take the above solution form and plug it into the dynamical equations
2
a
FBZ
2
a
4
Transverse (TA) and Longitudinal (LA) Acoustic Phonons
2
2
q a
41 x 2 q x a q y a
2
2 2 q x a q y a
u x q
u x q
2 2
2 u q M u q
2 2 q x a q y a qy a
41
2 q x a q y a
2
2
y y
2
Case I: q x 0 , q y 0
1 2 u x q x 1
LA q x qx a u q A LA
M y x 0
Longitudinal acoustic phonons: atomic motion in TA
the direction of wave propagation
2 u x q x 0
TA q x qx a u q A
M 1 M
y x
Transverse acoustic phonons: atomic motion in the
direction perpendicular to wave propagation X
FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University
LA
Case II: q x 0 , q y 0 q x qy q
1 4 2 u x q 1 LA
LA q qa u q A LA TA
M y 1
TA
Longitudinal acoustic phonons: atomic motion in
the direction of wave propagation TA
1 u x q 1
TA q qa u q A
M y 1 M
Transverse acoustic phonons: atomic motion in the
direction perpendicular to wave propagation
X
FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University
5
Transverse (TA) and Longitudinal (LA) Acoustic Phonons
u x q A q x LA
u q q
y q y LA TA
TA
And for transverse acoustic phonons near the
TA
zone center:
u x q A q y
u q
y q qx
In general, away from the zone center, the LA phonons are not entirely longitudinal
and neither the TA phonons are entirely transverse
LA
TA
TA and LA
6
Periodic Boundary Conditions in 2D
General lattice vector: General reciprocal lattice vector inside FBZ:
Rnm n a1 ma2 q 1 b1 2 b2 1 2 1 , 2 1 2
Our solution was:
u x Rnm , t u x q i q . R
u Rnm , t
e
nm e i t
u y Rnm , t u y q
Periodic boundary conditions for a lattice of N1xN2 primitive cells imply:
u x q i q . R nm N1a1 i t u x q i q . R nm i t
u Rnm N1a1, t e e u Rnm , t e e
u y q u y q
e i q . N1a1 1
q . N1a1 m1 2 where m1 is an integer
1 1
2 1 N1 m1 2 where - 1 b2
2 2
b1
m1 N1 N1
1 where - m
N1 2 2 FBZ
Similarly: m2 N2 N
2 where - m2 2
N2 2 2
ECE 407 – Spring 2009 – Farhan Rana – Cornell University
m1 N1 N
1 where - m 1
N1 2 2
FBZ
m2 N2 N
2 where - m2 2
N2 2 2
There are N1N2 allowed wavevectors in the FBZ
(There are also N1N2 primitive cells in the crystals)
7
Phonons in a 2D Crystal with a Diatomic Basis
Rnm n a1 ma2
1
y
a2
x
a1
The force constants between the 1st
2nd and 3rd nearest-neighbors need
plus
to be included (at least)
2
3
a2
x
a1
ECE 407 – Spring 2009 – Farhan Rana – Cornell University
8
Diatomic Basis: Dynamical Equations
Dynamical equation for the red(1) atom:
d 2u1 Rnm d1, t
M1 1 u2 Rnm d1 h j , t u1Rnm d1, t . hˆ j hˆ j summation
over 4 1st nn
dt 2 j 1,2,3,4
d 2u2 Rnm d 2 , t
M2 1 u2 Rnm d2 h j , t u2 Rnm d2 , t . hˆ j hˆ j summation
over 4 1st nn
dt 2 j 1,2,3,4
u2 Rnm d 2 n j , t u2 Rnm d 2 , t . nˆ j nˆ j
summation
2
j 1,2,3,4 over 4 2nd nn
u2 Rnm d 2 p j , t u2 Rnm d 2 , t . pˆ j pˆ j
summation
3
j 1,2,3,4 over 4 3rd nn
9
The Dynamical Matrix
u1x q M1 0 0 0 u1x q
0 M
u q
u1y q 0 0
D q 1y
1
2
u2 x q 0 0 M2 0 u2 x q
u q u q
2y 0 0 0 M2 2y
The matrix D q is:
q a
21 4 2 sin2 x
2
2 3 sinq x a sin q y a q a qy a
21 cos x cos
q a qy a
21 sin x sin
2 2
2 3 1 cosq x a cos q y a 2 2
qy a
21 4 2 sin2
2 3 sinq x a sin q y a 2
q a qy a
21 sin x sin
q a qy a
21 cos x cos
2 3 1 cosq x a cos q y a 2 2 2 2
q a
21 4 2 sin2 x
q a qy a
21 cos x cos
q a qy a
21 sin x sin 2
2 3 sinq x a sin q y a
2 2 2 2
2 3 1 cosq x a cos q y a
qy a
21 4 2 sin2
q a qy a
21 sin x sin q a qy a
21 cos x cos 2 3 sinq x a sin q y a 2
2 2 2 2
2 3 1 cosq x a cos q y a
One obtains:
TA Acoustic
- 2 optical phonon bands (that have a bands
non-zero frequency at the zone
center)
X M
- 2 acoustic phonon bands (that have
zero frequency at the zone center)
2
a X
2
FBZ a
10
Longitudinal (LO) and Transverse (TO) Optical Phonons
Case I: q x 0 , q y 0
1 1 1
u1x q x 1
u q Mr M1 M 2
21 0
LO q x 0 1y x A
Mr u q
2x x M1 M 2
u q 0
2y x
Longitudinal optical phonons: atomic motion in the
direction of wave propagation and basis atoms
move out of phase
u1x q x 0
u q
21 1
TO q x 0 1y x A
Mr u2 x q x 0
u q M M
2y x 1 2
Transverse optical phonons: atomic motion in the M
direction perpendicular to wave propagation and
basis atoms move out of phase
X
FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University
Case I: q x 0 , q y 0
u1x q x 1
u q
LA q x 0 ? 1y x A 0
u2 x q x 1
u q 0
2y x
Longitudinal acoustic phonons: atomic motion in
the direction of wave propagation and basis atoms
move in phase
u1x q x 0
u q
TO q x 0 ? 1y x A 1
u2 x q x 0
u q 1
2y x
Transverse acoustic phonons: atomic motion in the M
direction perpendicular to wave propagation and
basis atoms move in phase
X
FBZ
ECE 407 – Spring 2009 – Farhan Rana – Cornell University
11
Counting Degrees of Freedom and the Number of Phonon Bands
m1 N1 N
1 where - m 1
N1 2 2
m2 N2 N
2 where - m2 2
N2 2 2
There are N1N2 allowed wavevectors in the FBZ
There are N1N2 phonon modes per phonon band
12