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HW1-5 Debye-Waller factor: Evaluate the Debye-Waller factor, or mean-square ionic displacement

measure (important for discussing intrinsic phonon line-widths, e.g., in neutron scattering) defined as:
2
2 ( ) W = q u

in which q is the momentum transferred to/from the neutron. Use the 2nd-quantized
representation of the d-dimensional Debye model. Let there be a box of boson-phonons that are generated from
the impinging neutrons. We then have the following motion of the modes,

{

1
2 ( )
2 2
( )
2
( ) ( ) ( )
[ ( )] [ ( , )] 2 ;
( ) ( ) ( )
S
S
s s s M
N
s
M
s s s
N
s
a a e
t W
a a e

= +

=

=

i k R
k k k
k
k i k R
i
k k
k
u R k
q u R q u R
P R k

(1.1)

Preliminaries: you have the operators, the replacement of a sum by an integral, and the surface-area of a sphere
in n-dimensions
1
,

( )

( )

, ,
d-dimensional
1 2 2 1
; 1 coth ; ;
unit cell vol. 1 1 1 2
( / ) 1
|| || ; [ , ] ; ; ( )
(2 ) (2 )
s
x
d
s s s s ss ss d x x
d d
d d
s s s s ss n d d
V e x
a a a a v
e e e N
V N d k v d k
a a S R
N






( +
= = + = = = =
(

= = =


k k k k kk kk k
k k k k kk
k
/ 2
1
2
;
( / 2)
n
n
R
n

(1.2)

Effecting the thermal average over a basis that the phonon-number operators are diagonal in, we get,

2 2 2
, , , ,

2
1
2 [ ( )] | [ ( )] | | [ ( ) ( ) ] |
2 ( )
[ , ]
( ) [ ( )][ ( )]
2 ( ) ( )
s s s s s s s
s S
s s s s s s s s s s
s s
s s
S S
W a a e
M N
a a a a a a a a a a
e
MN

= = = +
+ + + +
=

i k R
k k k k k k
k
k k k k k k k k k k
i k R
k k
q u 0 q u 0 q k
k
q k q k
k k


, , ,
2
( ) 1
2 2
0 0
1 [ ( )][ ( )]
2 ( ) ( )
( ) 2( 1) 1 ( ( ) / ) 1
2 [ ( )] coth [ ( )]
2 ( ) 2 (2 ) ( ) 2
s
s s s s
ss s s
s
S S
d
S
s s d S
s S S B
a a a a
MN
e V d N d k
W
MN M k T



+ + + +

+
=

k k k k k k k k k k
k
k
k
q k q k
k k
k
q k q k
k k



(1.3)

Specializing to the Debye model, ( ) ( )
s D
ck k k = k and using
/2
1
2
( / 2)
( )
n
n
n n
S R R

= of (1.2) in (1.3), and using


2 2
[ ( )]
s
q q q k

, and using dimensionless x ck , and
D D
ck = , and using ( ) ( )
deg
s
s =

as
polarization-degeneracy, we get,

/2 /2
/2
1 2 2
2 2
deg ( / 2) deg ( / 2) 1
0 0
2
2
deg ( / 2) 1
0
2 2
deg
1 1
2 coth coth
2 2 (2 ) 2 (2 ) 2
1
coth ( ) ( )
2 (2 ) ( ) 2
2 ( )
2
d d
D D
d
D
d k k
d d d d d
d d
B B
ck
d d d
d d
B
B
v k dk v s q s q
ck ck
W k dk
M ck k T M ck k T
v s q
ck
ck d ck
M c ck k T
s q
W k T
M

= =
=
=

/2
2
( / 2) 1 2
0
coth
(2 ) 2
d
D
d d d d
d
v
x
x dx
c

(1.4)


1
Formula given by SMT 04 - 662 - volume and surface area of N dimensional sphere of radius R.
Show that for d = 3 at T = 0:
2 2
( )
3 3
2 2
2
D D
q q
M ck Mck
W = =

. At 0 T = , a singularity occurs: Bose-Einstein condensation,


and occupation-number goes to 0 everywhere except for an arbitrarily-small part above T = 0, where it diverges.
We must return to the steps in (1.3) and use

0
s s
a a


k k
, and finally
2 3
deg
12 (2 )
d D
v s k

= (???),

/2 / 2
1 2 2 2
2 2 2 2
3
deg deg ( / 2) ( / 2) deg 2
2 3
0 0
2
2 2 2 2 2
deg 2
deg 2 3 3 3
( ) 2
[ ( )]
2 (0 1)
2 ( ) 2 2 ( ) ( ) 2
12
( )
( ) (8
d d
D D
d k
d
d d d d d d s D
d
s S
d
D D
D d
D
v k dk q v s q s s q v
W x dx
MN M ck M c M c
s q v
q k q k
ck v s
M c Mc Mc k



=


= + = =
= = =


k
q k
k

2
3
) 2
D
q
Mck
=

(1.5)

Show that for d = 1, the W diverges. Returning to (1.4) and effecting d = 1 in which
/ 2
2
( / 2)
2
d
d

= , this divergence is
easily seen at a glance,

2 2
deg
2
0
coth
2 lim
2
D x
d
B
s v
q
W dx
M ck T x

(1.6)

Discuss qualitatively the case of D = 2 at both T = 0 and T > 0. What is implied here? Effecting the same
recipe for the cases T = 0 and T > 0 as we did for (1.5) and (1.6) (for which
/2
2
( / 2)
2
d
d

= ) we get,

/ 2
2
2 2 2 2
2
deg ( / 2) 2
deg deg deg 2 2
0
2
2
deg
deg 2 2
0 0
( )
2 (0)
2 ( )
2 ( ) lim coth [ln(sinh ) limln(sinh )] ;
2 2 2 2 2 2
d
D
D
d
d d d D
D d D d d d
d B B D D
d D
q v s
q k q q
W x dx v s ck v s v s
M c M c M c Mc
s q
v k T q k T ck x
W T dx s v
M c M c k


= = = =

= =

;
B
T
(1.7)

This (1.7) seems to be a contradiction: why is it said there is a finite 2W at zero temperature, and a negative-
infinite 2W at nonzero temperature? To resolve this, note that 2 ( ) W T is exponentiated in practice,
2W
e

.
Consider
2
2
2
2
0
exp( limln(sinh ))
B
q k T
M c

to be a pre-exponential constant, and plot exp(-2W) vs. temperature,


;

Mardar: The mean-squared displacement of ions at zero temperature is given by the ratio of the energy of a
free ion with momentum q to a typical phonon energy. Because of the factor 1/ ( )
s
k , the sphere-integral (1.4)
converges for three dimensions, but not for one or two dimensions.
0.0 0.2 0.4 0.6 0.8 1.0
ck
D
k
B
T
0.2
0.4
0.6
0.8
A
0
e
-2 W
0.000 0.002 0.004 0.006 0.008 0.010
ck
D
k
B
T
0.2
0.4
0.6
0.8
A
0
e
-2 W

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