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M.C. Chang
d 2un
M
= (un +1 un ) (un un 1 )
2
dt
( k ) = M sin( ka / 2) , M = 2 / M
dispersion relation ()
(k )=M sin(ka / 2)
Dispersion curve
< 2a
> 2a
< 2a (redundant)
k
-/a
/a
un (t ) = Aei ( kX n t ) , X n = na
Pattern of vibration:
k 0, exp(ikXn) 1.
Every atom move in unison. Little restoring force.
k /a,exp(ikXn) (-1)n.
Adjacent atoms move in opposite directions. Maximum restoring force.
vp =
k
d
vg =
dk
u0(t) = uN(t)
un = A exp[i(kX n t )],
u N = u0 exp(ikNa) = 1
m 2
k =
or
N a
, m = 1, 2
m=
N
+ 1,
2
N=8
N
2
un
vn
un+1
a
d 2 un
M 1 2 = (vn + vn 1 2un ),
dt
d 2 vn
M 2 2 = (un +1 + un 2vn ).
dt
un A1eikna it
Assume = ik ( n +1/ 2) a e
vn A2 e
2 M 2 2
2 cos(ka / 2) A1
= 0,
2
2
cos(
/
2)
2
ka
M
A2
2 M 2 2
2 cos(ka / 2)
det
= 0.
2
2 M 1
2 cos(ka / 2)
1
1
1
1 4sin 2 (ka / 2)
2
+
= +
.
M
M
M
M
M
M
1
1
2
2
1
2
important
Two branches of dispersion curves (assume M2 > M1)
a
d
similar
u N u0
= exp(ikNa) = 1
vN v0
m 2
k =
, m = 1, 2 N
N a
N
N
m = + 1,
or
Same as before (a lattice with no basis)
2
2
The total number of k points is 2N, same as the total DOF of the atoms
(this remains true for complex crystals in higher dimensions)
Q: what happens if the two atoms in a basis are of the same type?
Sodium
(BCC)
important
FCC lattice with 2-atom basis
cm-1
Rules of thumb:
For a 3-dim crystal, if each unit
cell has p atoms, then there are
3 acoustic branches,
3(p-1) optical branches
k
p2 2
H=
+ x
2m 2
Classically, it oscillates with a single freq =(/m)1/2
Quantization:
define
then
[ x, p ] = i
i
1
m
x
p
+
2
m
a, a = 1
a=
H = aa +
2
H n = n+ n
2
Creation and
annihilation operators:
if |n> is an energy
eigenstate, then
a n = n n 1
a n = n + 1 n + 1
n = 0,1, 2
p2
H =
+ ( u +1 u
2
2
m
=1
N
N atoms
DOF=N
[u , p ' ] = i
'
1
eik a uk
N k
1
ik a
p =
e
pk
N k
u =
Fourier transf.
then
1
e ik a u
N
1
ik a
pk =
e
p
uk =
uk , pk ' = i kk '
1
mk2
H =
pk pk +
uk uk
2
k 2m
k=2m/L
L=Na
Note:
u = u ;
uk = u k ;
p = p
pk = p k
U = nk + k
2
k
Energy dispersion of a normal mode (a given k):
U = nk , s + k , s , s = 1 3 p (L/T, A/O...)
2
k ,s
optional
optional
k = k + G
k = k kphonon + G
P = M
n
dun
, un = Aei ( kX n t )
dt
= MA(i )e
it
N 1
ikna
n=0
no center-of-mass motion
optional
Von Laue was struck in 1912 by the intuition that X-ray might scatter off
crystals in the way that ordinary light scatters off a diffraction grating.
He discussed
optional
Debye-Waller factor due to atom vibration (Kittel. App. A)
atomic form factor
f a (G ) = d 3 e iG n( u )
displacement
u(t)
=f a (G ) e iGu
a rough estimate
e iGu
1
= 1 i G u
G u
2
2
1
( G u )
e 2
1
where W
2
(G u )
+ ...
2W = G 2 u 2
cos 2
G
u
1
= G2 u2
3
mion 2 2
3
u = k BT
2
2
G2
2W
k
T
e
= exp
2 B
m
ion
Debye-Waller
use
factor
optional