Solid State Physics 2 Edition/ nd

Giuseppe Grosso

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Chapter Outline
2.1 Simple Lattices and Composite Lattices
2.1.1 Periodicity and Bravais Lattices
2.1.2 Simple and Composite Crystal Structures
2.2 Geometrical Description of Some Crystal Structures
2.3 Wigner-Seitz Primitive Cells
2.4 Reciprocal Lattices
2.4.1 Definitions and Basic Properties
2.4.2 Planes and Directions in Bravais Lattices
2.5 Brillouin Zones

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Chapter Outline
2.6 Translational Symmetry and Quantum Mechanical
Aspects
2.6.1 Translational Symmetry and Bloch Wavefunctions
2.6.2 The Parametric k · p Hamiltonian
2.6.3 Cyclic Boundary Conditions
2.6.4 Special k Points for Averaging Over the Brillouin Zone
2.7 Density-of-States and Critical Points

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.3 Wigner-Seitz Primitive Cells

• The Wigner-Seitz cell is defined, as before, by the

property that any point of the cell is closer to that lattice
point than any other. For composite lattices, theWigner-
Seitz cell is constituted by a number of subcells equal to
the number of atoms of the basis. Each subcell has an
atom at its center. TheWigner-Seitz cells are particularly
convenient in those methods of electronic state
calculations that exploit appropriately the “local spherical
symmetry” of the periodic crystal potential.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

2.4.1 Definitions and Basic Properties

• For the study of crystals, besides the direct lattice in the
ordinary space, it is important to consider also the
reciprocal lattice in the dual (or reciprocal) space. Given
a crystal with primitive translation vectors t1, t2, t3 in the
direct space, we consider the three primitive vectors g1,
g2, g3 in the reciprocal space, defined by the relations

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• Notice that the propagation wavevector k of a general

plane wave exp (ik · r) has “reciprocal length”
dimension, and can be conveniently represented in the
reciprocal space. All the points defined by the vectors of
the type

• Crystals with the same translational symmetry, but

completely different basis, have the same reciprocal
lattice.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• We can solve Eq. (2.16a) explicitly. For instance, g1 must

be orthogonal both to t2 and t3 and is thus parallel to t2 × t3.
The condition g1 · t1 = 2π fully determines g1. The other
vectors are similarly obtained with cyclic permutations.
We have

• Where the volume of the primitive cell in the direct lattice

is denoted by . From Eq. (2.16a) we see that the reciprocal
of the reciprocal lattice is the original direct lattice.
Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• The direct and reciprocal lattices obey some simple

useful properties. First of all, we begin to observe that the
volume Ωk of the unit cell in the reciprocal space is (2π)3
times the reciprocal of the volume of the unit cell in the
direct lattice. In fact

• To perform the calculation of the quantity within square

brackets, we have used the following relation for the
vector product among any three vectors:

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• From Eqs. (2.16), it is evident that the scalar product of

any reciprocal lattice vector with any translation vector is
an integer number of 2π. We can thus write

• For any translation vector tn. Furthermore, if a vector q

satisfies the relation

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• An immediate consequence of Eqs. (2.18) is that a plane

wave exp (ik · r) has the lattice periodicity if and only if
the wavevector k equals a reciprocal lattice vector. In
fact the function

• Remains unchanged if we replace r → r + tn (the opposite

follows from Eq. (2.18b)). Thus a function f (r) periodic in
the direct lattice, can always be expanded in the form

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• where the sum is over the reciprocal lattice vectors.

Similarly, a function F(k) periodic in the reciprocal
lattice, can always be expanded in the form

• Where the sum is over the translation lattice vectors.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

2.4.2 Planes and Directions in Bravais Lattices

• In this section, we confine our attention to reciprocal
lattice vectors gm with the restriction that the tern of
integers m1,m2,m3 has no common divisor (otherwise we
divide by it); this means that we are considering the
reciprocal vector of minimum length among all its
possible multiples (in the direction of gm). The scalar
product of gm with any translation vector tn gives any
integer multiples of 2π; namely, we have

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• Where tn is any translation vector, and m1,m2,m3 are

integers without common integer divisor. We can
interpret the result of Eq. (2.20a) in a geometrical form.
Consider the family of planes in the direct space defined
by the equations

• It is also apparent that the distance between two

consecutive planes is

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• In conclusion: Every reciprocal lattice vector gm is normal

to a family of parallel and equidistant planes containing all
the direct lattice points; the distance between two successive
planes is d = 2π/gm.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
2.4 Reciprocal Lattices

• As a working illustration of the Miller indexing, consider

for example in Figure 2.16 the lattice plane that intersects
the axes of the primitive translation vectors at the points

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices