E

Fourier transforms

Fourier transforms occur naturally and ubiquitously in the mathematical description of scattering.
The reason is that the scattering amplitude from an extended body often appears as a Fourier transform.
Here we remind the reader of a few important definitions, and work through some illustrative examples.

E.1 Definitions
The Fourier transform of the one-dimensional function f (x) is defined by
Z ∞
F(q) = f (x) ei qx dx
−∞

and the inverse transform is Z ∞

1
f (x) = F(q) e−i qx dq.
2π −∞
Evaluation of the Fourier transform is simplified if the function is either symmetric or antisymmetric
with respect to the line x = 0. For a symmetric function f S (x) the Fourier transform is
Z ∞
F(q) = f S (x) ei qx dx
−∞
Z ∞ Z ∞
S
= f (x) cos(qx) dx + i f S (x) sin(qx) dx
−∞ −∞

The second integral on the right-hand side is identically zero, since the product of f S (x) and sine is
itself antisymmetric, and the integral of an antisymmetric function over a symmetric domain is zero.
Therefore the Fourier transform of a symmetric function is real and is given by the cosine transform
Z ∞
F(q) = 2 f S (x) cos(qx) dx
0

Elements of Modern X-ray Physics, Second Edition. Jens Als-Nielsen and Des McMorrow
© 2011 John Wiley & Sons, Ltd. Published 2011 by John Wiley & Sons, Ltd.
364 Fourier transforms

Similar arguments can be used to show that the Fourier transform of an antisymmetric function f A (x)
is purely imaginary and is the sine transform
Z ∞
F(q) = i 2 f A (x) sin(qx) dx
0

E.2 Examples

Gaussian
Here the Gaussian function is written as
2 2
f (x) = A e−a x
(E.1)

and is plotted in Fig. E.1(a). As it is a symmetric function its Fourier transform is

Z ∞
2 2
F(q) = 2 A e−a x cos(qx) dx
0

This may be evaluated by writing the cosine as the real part of a complex exponential, cos(qx) =
Re{ei qx }. The Fourier integral then becomes
(Z ∞ ) (Z ∞ )
2 2 2 2
F(q) = 2A Re e−a x ei qx dx = 2A Re e−a x +i qx dx
0 0
(Z ∞ )
= 2A e−q /(4a ) Re
2 2 2
e−(ax−i q/(2a)) dx
0
( Z ∞ )
−q2 /(4a2 ) 1 2
= 2A e Re e−κ dκ
a 0

where κ is a complex variable defined by κ = (ax − i q/(2a))2). The real part of the last integral is equal
to the standard integral Z ∞ √
−y2 π
e dy =
0 2
(see Eq. D.2). The Fourier transform of a Gaussian is thus

√
A π −q2 /(4a2 )
F(q) = e (E.2)
a

which is itself a Gaussian.

It is instructive to consider the width ∆x (full width at half maximum)
p of the Gaussian function
and the width ∆q of its Fourier transform. From Eq. (E.1), ∆x=2 loge (2)/a, and from Eq. (E.2),
p
∆q=4a loge (2). The product of the widths is a constant equal to

∆x ∆q = 8 loge(2)

This illustrates the reciprocal nature of the description of an object in real or direct space, and the
description of its Fourier transform in q space, also known as reciprocal space. If an object is extended
 E.2 Examples 365

Fig. E.1 A selection of functions (left panel) and their Fourier transform (right panel).
366 Fourier transforms

Fig. E.2 A selection of functions (left panel) and their Fourier transform (right panel).

in real space, ∆x is large, and its Fourier transform is well localized in reciprocal space, i.e. ∆q is small.
Correspondingly, if an object is well localized in real space, then its Fourier transform is extended in
reciprocal space. One extreme limit of this is a 2D object. This is infinitely thin in one direction, and
hence its Fourier transform in this direction is perfectly delocalized, or in other words it has a constant
value. This explains why the scattering from a two dimensional sheet of atoms forms rods perpendicular
to the sheet.

Decaying exponential: symmetric

The symmetric decaying exponential is defined by

f (x) = A e−a|x|

and is plotted in Fig. E.1(b). Its Fourier transform is

Z ∞
F(q) = 2A e−ax cos(qx) dx
0

The integral may be integrating by parts once to yield

Z ∞ Z
−ax a ∞ −ax
e cos(qx) dx = e sin(qx) dx
0 q 0
 E.2 Examples 367

The right-hand side may also be integrated by parts again with the result that the cosine transform of
e−ax is Z ∞ " Z #
−ax a 1 a ∞ −ax
e cos(qx) dx = − e cos(qx) dx
0 q q q 0
This can be rearranged to give Z ∞
a
e−ax cos(qx) dx =
0 a2 + q2
It follows that the Fourier transform of a symmetric decaying exponential is a Lorentzian:

2Aa
F(q) = (E.3)
a2 + q2

The product of the widths in real and reciprocal space for the symmetric decaying exponential
function is
∆x ∆q = 4 loge(2)

Decaying exponential: antisymmetric

The antisymmetric decaying exponential function is defined by

 A e−a|x| , for x > 0


f (x) = 
−A e−a|x| , for x < 0


and is plotted in Fig. E.1(c). Its Fourier transform is purely imaginary and is
Z ∞
F(q) = i 2 A e−ax sin(qx) dx
0

The sine transform of e−ax is evaluated by integrating by parts twice, which yields
Z ∞
q
e−ax sin(qx) dx = 2
0 a + q2
The Fourier transform of the antisymmetric decaying exponential is plotted in the right-hand panel of
Fig. E.1 and is given by

i 2Aq
F(q) = (E.4)
a2 + q2

Step function
The step function 
 A, for x > 0


f (x) = 
−A, for x < 0

368 Fourier transforms

is plotted in Fig. E.1(d). Its Fourier transform is equal to the Fourier transform of the antisymmetric
decaying exponential in the limit that a → 0. From Eq. (E.4) the Fourier transform of the step function
is

i 2A
F(q) = (E.5)
q

Box function
The box, or top hat, function 
A, for |x| ≤ a


f (x) = 
0, for x > a


is plotted in Fig. E.2(e). Its Fourier transform is

Z a
A h iqa i
F(q) = Aeiqx dx = e − e−iqa
−a iq
which can be rewritten as

sin(qa)
F(q) = 2Aa (E.6)
qa

which is plotted in the right-hand column of Fig. E.2(e).

Symmetric triangle
A symmetric triangular function is plotted in Fig. E.2(f) and is given by




 A(a − x)/a, for 0 < x < a

+ x)/a, for −a < x < 0

f (x) = 
 A(a

for |x| > 1


0,

The Fourier transform of a symmetric triangle then follows as

Z ∞
A
F(q) = 2 (a − x) cos(qx) dx
0 a
which can be integrated by parts to yield

sin2 (qa/2)
F(q) = A (E.7)
(qa/2)2

which is plotted in the right-hand column of Fig. E.2(f).

 E.3 Convolution theorem 369

E.3 Convolution theorem

One particularly useful result in the context of scattering is the Convolution Theorem. This states that
the Fourier transform of the convolution of two functions f (x) and g(x) is equal to the product of the two
individual Fourier transforms F(q) and G(q). The convolution or folding integral h(x) of two functions
f (x) and g(x) is defined by Z ∞
h(x) = f (x1 ) g(x − x1 ) dx1
−∞
Its Fourier transform is
Z ∞
H(q) = h(x) ei qx dx
Z−∞
∞ Z ∞
= f (x1 ) ei qx1 dx1 g(x − x1 ) ei q(x−x1 ) dx
−∞ −∞
= F(q) G(q)
The great utility of this result is that in many scattering problems the object of interest may be
described mathematically as the convolution of two component functions in real space. One important
example is a crystal lattice, for which the density may be viewed as the convolution of a lattice function
and a function that describes what sits at each lattice point. The scattering amplitude is proportional to
the Fourier transform of the density, and hence from the convolution theorem is equal to the product of
the Fourier transforms of the component functions. If the latter are known, as is often the case, then the
scattering amplitude may be obtained almost by inspection.

E.4 Patterson function

The Patterson function P(r) is the quantity that is derived by direct Fourier transformation of the
measured intensity I(Q). Although the Patterson function does not contain any direct information
on the phases (as it is the modulus squared of the scattering amplitude, A(Q)), it nonetheless is a useful
quantity to consider as it can be used to place constraints on the relative spacings of the scattering
centres (atoms or molecules).
In one dimension, the scattered intensity I(Q) may be written as
I(Q) = A⋆ (Q)A(Q)
Z ∞ Z ∞ Z ∞ Z ∞ !
f ⋆ (r′ ) e−iQr dr′ f ⋆ (r′ ) f (r′′ ) eiQ(r −r ) dr′′ dr′
′ ′′ ′′ ′
= f (r′′ ) eiQr dr′′ =
−∞ −∞ −∞ −∞
Z ∞ Z ∞ ! Z ∞
⋆ ′ ′ ′ iQr iQr
= f (r ) f (r + r )dr e dr = P(r) e dr
−∞ −∞ −∞

The Patterson function is therefore defined by

Z ∞
P(r) = f ⋆ (r′ ) f (r + r′ )dr′ (E.8)
−∞

It is recognizable as the autocorrelation of the function f (r). These concepts are readily extendible to
higher dimensions.
370 Fourier transforms

E.5 Displacement theorem

If the function f (x) is displaced by an amount x0 , then the Fourier transform Fd (q) acquires the phase
factor eiqx0 since Z
iqx0
Fd (q) = e f (x − x0 )eiq(x−x0 ) dx = eiqx0 F(q) (E.9)

Further reading

A Handbook of Fourier Transforms, D.C. Champeney (Cambridge University Press, 1987)

A Student’s Guide to Fourier Transforms, J.F. James (Cambridge University Press, 1995)