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
Crystal St
ructures
Crystal Structure of Rare-Gas Solids (Face-Centered Cubic
Lattice)
• We begin our brief description of some crystals of interest
with the case of rare-gas solids (Ne, Ar, Kr, Xe). This
crystal structure (illustrated in Figure 2.4). The primitive
translation vectors of the fcc Bravais lattice are

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures

• Besides rare-gas solids, there is a number of elements

with monoatomic face-centered cubic structure; among
them, we may mention several metals (Ag, Al, Au, Cu, Pd,
Pt, and others) and some rare earth elements.
Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Crystal Structure of Alkali Metals (Body-Centered Cubic
Lattice)
• The crystal structure of alkali metals (see Figure 2.5) is
obtained repeating periodically in space a body-centered
cube (bcc), i.e. a conventional cubic cell with atoms at the
corners and at the center of a cube of edge a. The
primitive translation vectors of the bcc Bravais lattice are

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Sodium Chloride Structure
• The sodium chloride structure is shown in Figure 2.6. The
crystal structure can be described as two interpenetrating
fcc lattices displaced by (a/2)(1, 1, 1) along the body
diagonal of the conventional cube; one of the two fcc
sublattices is composed by cations (Na+ ) and the other by
anions (Cl− ). The primitive translation vectors and the
two vectors of the basis of the NaCl crystal structure are
given by

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Cesium Chloride Structure
• The cesium chloride structure is shown in Figure 2.7. The
crystal structure of CsCl can be described as two
interpenetrating simple cubic lattices displaced by (a/2)(1,
1, 1) along the body diagonal of the cubic cell. The
underlying Bravais lattice is simple cubic, and there are
two atoms Cs and Cl in the primitive unit cell; the primitive
translation vectors and the two vectors of the basis are

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Cubic Perovskite Structure
• The cubic perovskite structure is shown in Figure 2.8 for
BaTiO3; The crystal structure of barium titanate presents
one molecule per unit cell and can be described as five
interpenetrating simple cubic lattices.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
• The primitive translation vectors and the five vectors of
the basis are

• In Figure 2.8 barium is at the origin d1, oxygens are in d2,

d3, d4, and titanium is at d5. Each titanium is octahedrally
coordinated to six oxygens; each oxygen is coordinated
with two titanium and four barium sites; each barium is
surrounded by twelve oxygen sites.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Cubic Diamond Structure and Cubic Zincblende Structure
• The cubic diamond structure (or simply “diamond
structure”) can be described as two interpenetrating fcc
lattices displaced by (a/4)(1, 1, 1) along the body
diagonal of the conventional cube (see Figure 2.9). The
underlying Bravais lattice is fcc with two carbon atoms
forming the basis; the primitive translation vectors and
the two vectors of the basis are

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Two-Dimensional Graphene and Three-Dimensional
Graphite
• The two-dimensional honeycomb structure of graphene, a
monolayer of hexagons of carbon atoms, is indicated in
Figure 2.10. With the choice of axes as indicated in

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
 •
Figure 2.10, the primitive translation vectors and the two
vectors of the basis are

• The two dimensional graphene structure is composite and

consists of two sublattices of carbon atoms, corresponding
to the basis vectors d1= 0 and d2= a(0, /3, 0). If we replace
one sublattice with boron atoms and the other with
nitrogen atoms, we obtain the twodimensional structure of
hexagonal boron nitride.
Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
• The three-dimensional structure of graphite is indicated
in Figure 2.11. The value of the lattice parameter in the z-
direction is c = 6.71Å. The fundamental unit cell of
graphite contains four carbon atoms. The primitive
translation vectors and the basis for the three-
dimensional graphite are given by

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
• In the case of graphite two consecutive layers, stacked along the
z-axis, are rotated by 2π/6. As a consequence the atoms d1 and d3
have two neighbors on different adjacent planes at distance c/2.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Hexagonal Close-Packed Structure and Ideal Hexagonal
Closed-Packed Structure
• Several elements crystallize in the hexagonal close-
packed structure (hcp). To describe this structure
consider a two-dimensional array of equilateral triangles
(or regular hexagons including their centers) of edge a,
as indicated in Figure 2.13. Then one stacks along the z-
axis a second plane of equilateral triangles, above the
centers of the other triangles, as indicated in Figure 2.13.

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
• The hexagonal close-packed structure can be pictured as
formed by two interpenetrating simple hexagonal Bravais
lattices; the primitive translation vectors and the two
basis vectors of the hcp structure are

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
• The ideal hexagonal closed-packed structure occurs when
the four points (t1, t2, d1, d2), specified in Eqs. (2.14) and
illustrated in Figure 2.13, constitute a regular tetrahedron;
the requirement that the lengths of the four edges are all
equal, give the condition

• The ideal ratio c/a becomes

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures
Hexagonal Wurtzite Structure
• The hexagonal wurtzite structure (or simply “wurtzite
structure”) can be considered as formed by two
interpenetrating hexagonal closed-packed lattices; in the
unit cell there are four atoms of two different types,
forming two molecules (see Figure 2.14). The primitive
translation vectors and the basis vectors are

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices
Crystal St
ructures

Chapter 2
Geometrical Description of Crystals:Direct and Reciprocal Lattices