Solid State Physics

Chapter 5
The Reciprocal Lattice
James Glasbrenner
University of Nebraska
May 22, 2007

Here we will investigate the reciprocal lattice from a general point of view. It will not be tied
to any particular application.

1 Definition of Reciprocal Lattice

Consider a set of points R ~ that constitute a Bravais lattice, and also a standard plane wave given
i~k·~
by e . As we know, for a general ~k, the plane wave will not be periodic in the sense of a
r

Bravais lattice. However, we should be able to choose some wave vectors that will yield such a
result. Thus, we say that the set of all wave vectors K ~ that yield plane waves with the periodicity
of a given Bravais lattice is known as its reciprocal lattice. Mathematically, we say that a wave
vector K ~ belongs to a Bravais lattice of points R
~ if
~ ~ ~
eiK·(~r+R) = eiK·~r (1)
~ that satisfy
So, we gather that we can say the reciprocal lattice is the set of wave vectors K
~ ~
eiK·R = 1 (2)
~ in the Bravais lattice.
for all R
We must note that a reciprocal lattice defined with respect to a given Bravais lattice. Such a
~ is only a reciprocal
defining Bravais lattice is called the direct lattice. Furthermore, a set of K
~
lattice if the set of corresponding vectors R is a Bravais lattice.

1.1 Proof that the Reciprocal Lattice is a Bravais Lattice

Let ~a1 , ~a2 , and ~a3 be a set of primitive vectors for a direct lattice. Now, let us define another set
of vectors
~b1 = 2π ~a2 × ~a3
~a1 · (~a2 × ~a3 )

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 ~b2 = 2π ~a3 × ~a1
(3)
~a1 · (~a2 × ~a3 )
~b3 = 2π ~a1 × ~a2
~a1 · (~a2 × ~a3 )

Here, it is easy to note that

~bi · ~aj = 2πδij (4)

Now, let us construct a wave vector ~k as a linear combination of ~bi :

~k = k1~b1 + k2~b2 + k3~b3 (5)
~ is
We note that a direct lattice vector R
~ = n1~a1 + n2~a2 + n3~a3
R (6)

Using the orthogonality condition from Eq. (4), it follows that

~k · R
~ = 2π (k1 n1 + k2 n2 + k3 n3 ) (7)

By referencing Eq. (2), we see that it is fulfilled if all ki are integers. Thus, ~k ≡ K
~ when Eq. (5)
~
has integral coefficients. Thus, comparing the form for K to the definition of a Bravais lattice,
we see that they are equivalent, and that the reciprocal lattice is a Bravais lattice with ~bi as the
primitive vectors.

1.2 The Reciprocal of the Reciprocal Lattice

We have proven that the reciprocal lattice is itself a Bravais lattice. So, what is the reciprocal of
the reciprocal lattice? As one might guess, it is simply the original direct lattice used to generate
the first reciprocal lattice.
It is possible to follow the previous proof through a second time, this time defining vectors ~ci
from the vectors ~bi . If it is carried out, we would see that ~ci = ~ai .
Another proof is to return to Eq. (2). The reciprocal of a reciprocal lattice would have a set
of vectors G ~ that satisfy

~ ~
eiG·K = 1 (8)
~ Now, we note that the direct lattice vector R
for all K. ~ already satisfies this condition. Further-
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more, this can be the only solution, for a vector not within this lattice is of the form ~r = xi~ai
i=1
and one of the xi would have to be a noninteger, but that would violate Eq. (8). So, we see that
~ = R.
it must be concluded that G ~

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2 Important Examples
The simple cubic Bravais lattice (with sides of length a) has a reciprocal lattice that is also a
simple cubic lattice with sides of length 2π/a. This can be seen by taking the primitive vectors

~a1 = aî, ~a2 = aĵ, ~a3 = ak̂ (9)

and inputting them in Eq. (4), which yields

~b1 = 2π î, ~b2 = 2π ĵ, ~b3 = 2π k̂ (10)

a a a
The fcc lattice has a bcc lattice with cubic sides of 4π/a as its reciprocal. If we apply Eq. (4)
to the primitive vectors for the fcc that we derived in Ch. 4, the result is

~b1 = 4π 1 ĵ + k̂ − î , ~b2 = 4π 1 k̂ + î − ĵ , ~b3 = 4π 1 î + ĵ − k̂

     
(11)
a 2 a 2 a 2
The bcc lattice has a fcc with cubic sides of 4π/a as its reciprocal. We could construct this
using Eq. (4), or we can remember that the reciprocal of a reciprocal lattice is the original direct
lattice. It therefore follows that the reciprocal lattice of the bcc Bravais lattice must be the fcc
lattice.
Finally, the simple hexagonal lattice has another of the same as its reciprocal, except that its
vectors have rotated and changed in length. The below picture illustrates this

2.1 Volume of the Reciprocal Lattice Primitive Cell

If v is the volume of a primitive cell in the direct lattice, then the primitive cell of the reciprocal
lattice has a colume (2π)3 /v.

3 First Brillouin Zone

The first Brillouin zone is simply the Wigner-Seitz primitive cell of the reciprocal lattice. The
name implies that there are other Brillouin zones. These happen to be due to other primitive cell
constructions. These will be elaborated upon at a later time.

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 Note that, although the “Wigner-Seitz cell” and the “first Brillouin zone” refer to the same
geometrical construction, the latter term is applied only to a k-space cell. So, say I talk about the
~ What I really am
first Brillouin zone of some Bravais lattice that is described by the vectors R.
referring to is the “Wigner-Seitz cell” of the corresponding reciprocal lattice.

4 Lattice Planes
There is a general geometric relationship between the vectors of a reciprocal lattice and the planes
of the points within the direct lattice. We turn to understanding that relationship now.
We define a lattice plane on a Bravais lattice to be any plane which contains at least three
noncollinear Bravais lattice points. Because of the infine nature of the Bravais lattice, the planes
will form a corresponding two-dimensional Bravais lattice. Below is a picture illustrating a
couple examples

A family of lattice planes are the set of parallel, equally spaced lattice planes which together
contain all the points of a given 3-D Bravais lattice. Any given lattice plane will belong to one
such family. The reciprocal lattice provides a simple way in which to classify all lattice planes,
and this is shown through the following theorem:

For any family of lattice planes separated by a distance d, there are reciprocal lattice vectors
perpendicular to the planes, the shortest of which have a length of 2π/d. Conversely, for any
~ there is a family of lattice planes normal to K
reciprocal lattice vector K, ~ and separated by a
~
distance d, where 2π/d is the length of the shortest reciprocal lattice vector parallel to K.

To prove the first statement within the theorem, for a given family of lattice planes, let n̂ be
a unit vector normal to them. We see that K ~ = 2πn̂/d is a reciprocal lattice vector because the
~ r
iK·~ ~ It also has the same value in any
plane wave e is constant in any plane perpendicular to K.
~
planes separated by λ = 2π/K = d. In one of the planes, depending on our chosen coordinate
~ = ~0. So at this point, we immediately see that eiK·~ ~ r
system, there is the vector R = 1. Further-
more, we established that the plane wave has the same value in any of the planes. Therefore, it
holds for the entire Bravais lattice, and the first part of the statement is proved.
Now we must prove the converse statement. We start with a given reciprocal lattice vector K, ~
which is also the shortest parallel reciprocal lattice vector. Let us also consider all real planes on

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 ~ ~ and be spaced apart
which eiK·~r = 1. For this to happen, these planes must be perpendicular to K
a distance d = 2π/K. Now, for a given Bravais lattice, all the vectors R ~ must satisfy the plane
wave equals unity condition. Furthermore, all the lattice points will be contained in our defined
family of real planes, and they must be spaced a distance d apart. What would happen if only
every nth plane contained lattice points? That would make the vector normal to the planes have
~
a length of 2π/nd, or that K/n would be the reciprocal lattice vector. However, this contradicts
~
our assumption that K is the shortest possible vector. And thus, the converse is proved.

4.1 Miller Indices of Lattice Planes

The correspondence between the reciprocal lattice and the planes in the direct lattice equips us
with a convienent way to represent the planes. We know that in general the orientation of a plane
is given by specifying a normal. It makes sense here to use a reciprocal lattice vector for this
representation. Finally, we can make the choice unique by requiring that the normal vector is as
short as possible. By doing this, we arrive at what is called the Miller indices of the plane.
The Miller indices are given in terms of the primitive vectors of our corresponding reciprocal
lattice. So, we would say that a plane with Miller indices h, k, l, is normal to the reciprocal
lattice vector h~b1 + k~b2 + l~b3 .
It is easy to see that the Miller indices are integers, since a reciprocal lattice is specified by
integers and primitive vectors only. Since the shortest reciprocal lattice vector normal to the
plane is specified, this means that the integers h, k, l can have no common factor. Finally, the
Miller indices can change if we use a different set of primitive vectors.
In simple cubic, bcc, and fcc crystals, we may specify their geometry by the conventional
cubic cell along with a basis. This follows from all the planes in these systems being describable
in the conventional cubic cell setup. So, specifying the normal vectors to the plane is not difficult
to see visually. It is only in the noncubic systems in which we must take care when specifying
the Miller indices.
There is an alternative way to define the Miller indices. We know that a plane with Miller
indices h, k, l is perpendicular to the vector K ~ = h~b1 + k~b2 + l~b3 , it will be contained within
the continuous plane K ~ · ~r = A, given a suitable choice for constant A. This specified plane will
intersect the primitive vector axes in the direct lattice at the points x1~a1 , x2~a2 , and x3~a3 . The xi
are determined by the condition that xi~ai satisfy the plane equation K ~ · (xi~ai ) = A. It follows
that
A A A
x1 = , x2 = , x3 = (12)
2πh 2πk 2πl

4.1.1 Some Conventions for Specifying Directions

The typical way to specify a lattice plane is to give the Miller indices in parentheses: (h, k, l).
A possible specification is (4, −2, 1). To simplify things, let’s remove the commas, and for any
negative integer n, we place a bar above it. So, (4, −2, 1) ≡ (42̄1). We must be aware of the axes
being used so that there is no confusion. For example, simple cubic axes are used when cubic
symmetry exists.

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 Another convention is to specify directions in the direct lattice, and to use square brackets
to distinguish this from Miller indices. For example, the body diagonal of a simple cubic lattice
lies in the [111] direction and, in general the lattice point n1~a1 + n2~a2 + n3~a3 lies in the direction
[n1 n2 n3 ] from the origin.
Finally, there is a notation in which a family of planes and all other equivalent families (due
to symmetry) are expressed equally. For example, the (100), (010), and (001) planes are all
equivalent in a cubic crystal. These are collectively refered to the {100} planes. In general, we
would use {hkl} to refer to the (hkl) planes and all equivalent ones by virtue of symmetry. In
the same fashion, we can do this with directions as well. The notation h100i refers to all the
following: [100], [010], [001], [1̄00], [01̄0], and [001̄].

5 Exercises
1.)
(a) Prove that the reciprocal lattice primitive vectors definied in (4) satisfy
 
~b1 · ~b2 × ~b3 = (2π)3
~a1 · (~a2 × ~a3 )

(b) Suppose primitive vectors are constructed from the ~bi in the same manner (Eq. (4)) as the ~bi
are constructed from the ~ai . Prove that these vectors are just the ~ai themselves; i.e., show that

~b2 × ~b3
2π   = ~a1 , etc.
~b1 · ~b2 × ~b3

(c) Prove that the volume of a Bravais lattice primitive cell is

v = |~a1 · (~a2 × ~a3 )|

where the ai are three primitive vectors. (In conjunction with the answer in (a) this establishes
that the volume of the reciprocal lattice primitive cell is (2π)3 /v.)

Solution
(a) From Eq. (4), we can write
 
  (~a2 × ~a3 ) · ~b2 × ~b3
~b1 · ~b2 × ~b3 = 2π
~a1 · (~a2 × ~a3 )

By using a vector calculus identity, we can rearrange the above to

 
~b2 · ~b3 × ~a2 × ~a3
2π
~a1 · (~a2 × ~a3 )

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Using another vector calculus identity, we get
h    i
~b2 · ~a2 ~b3 · ~a3 − ~a3 ~b3 · ~a2
2π
~a1 · (~a2 × ~a3 )
Now, making use of the orthogonality condition in Eq. (4), we simplify to
  
~b2 · ~a2 ~b3 · ~a3
2π
~a1 · (~a2 × ~a3 )
And thus we have
 
~b1 · ~b2 × ~b3 = (2π)3
~a1 · (~a2 × ~a3 )
and it is proved.
(b) I will just prove one of the three relations. The same logic can be applied to show that we
regain all the ~ai . By using Eq. (4), the result from part (a), and some vector calculus identities,
we can do the following
~b2 × ~b3 ~b2 × ~a1 × ~a2
2π = (2π)2
~b1 · (~b2 × ~b3 ) [~b1 · (~b2 × ~b3 )][~a1 · (~a2 × ~a3 )]
~a1 (~b2 · ~a2 ) − ~a2 (~b2 · ~a1 )
=
2π
= ~a1

and it is proved.
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(c) First, we note that if we construct the primitive cell using xi~ai , where 0 ≤ xi ≤ 1, we will
i=1
always have a parallelipiped with a constant cross-sectional area. For any prism of this type, the
volume is just the area of its base times the height of the prism. Let’s say that ~a2 and ~a3 span the
base of the prism (you could choose any two). That means, by definition, the area of this base is

A = |~a2 × ~a3 |

Now, the height of the prism is given by the absolute value of ~a1 , which is

|~a1 | = |a1 | |cos θ|

So, the volume of the parallelipiped is

A = |a1 | |cos θ| |~a2 × ~a3 |

= |~a1 · (~a2 × ~a3 )|

and the volume is proved.