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Space Lattice Basis Crystal Structure

Every crystal structure has a corresponding space lattice and reciprocal lattice. The space lattice defines the periodic arrangement of atoms in the crystal using primitive translation vectors, while the reciprocal lattice provides a means to represent periodic functions in the crystal as Fourier series using reciprocal lattice vectors. For a crystal with a primitive cell defined by orthogonal primitive translation vectors a1, a2, a3, the corresponding reciprocal lattice will have primitive vectors b1, b2, b3 defined such that bi·aj=2πδij. As an example, the face-centered cubic crystal structure has a reciprocal lattice that is body-centered cubic.

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88 views

Space Lattice Basis Crystal Structure

Every crystal structure has a corresponding space lattice and reciprocal lattice. The space lattice defines the periodic arrangement of atoms in the crystal using primitive translation vectors, while the reciprocal lattice provides a means to represent periodic functions in the crystal as Fourier series using reciprocal lattice vectors. For a crystal with a primitive cell defined by orthogonal primitive translation vectors a1, a2, a3, the corresponding reciprocal lattice will have primitive vectors b1, b2, b3 defined such that bi·aj=2πδij. As an example, the face-centered cubic crystal structure has a reciprocal lattice that is body-centered cubic.

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Mainza
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Reciprocal lattice

Definitions:

• Crystal structure and space lattice: primitive translation vectors


a1, a2 and a3 and translation vectors:

T = n1a1 + n2a2 + n3a3

n1,2,3: arbitrary integers. There are 14 space lattice types in 3D


and 5 in 2D: Bravais lattices.

A basis of atoms is attached to every lattice point, with every


basis identical in composition, arrangement and orientation. The
number of atoms in the basis may be one, or it may be more than
one. The logical relation between the crystal structure and the
space lattice is:

space lattice + basis = crystal structure

• Primitive lattice cell: the parallelepiped defined by the primitive


vectors a1, a2 and a3 is called a primitive cell. A cell will fill all
space by the repetition of suitable crystal translation operations.
A primitive cell is a minimum volume cell. There are many ways
of choosing the primitive vectors and the primitive cell for a given
space lattice. The number of atoms in a primitive cell, i.e. the
primitive basis, is always the same for a given crystal structure.

1
For a crystal with a 3D primitive cell with mutually orthogonal prim-
itive translation vectors a1, a2 and a3, the values of the wavevectors
needed to construct the whole band structure vary in the ranges:
2π 2π 2π
0 ≤ kx ≤ , 0 ≤ ky ≤ , 0 ≤ kz ≤
a1 a2 a3
or
π π π π π π
− ≤ kx ≤ , − ≤ ky ≤ , − ≤ kz ≤ .
a1 a1 a2 a2 a3 a3
A parallelepiped primitive lattice cell in real space, i.e. a1, a2 and a3
are mutually orthogonal, allows to construct a parallelepiped cell with
mutually orthogonal primitive vectors equal in magnitude to:
2π 2π 2π
b1 = , b2 = and b3 = ,
a1 a2 a3
such that e.g. b1 is perpendicular to a2 and a3. If a1, a2 and a3 are
the primitive vectors of the crystal lattice, we can construct a primitive
lattice cell with b1, b2 and b3 as primitive vectors: this is the primitive
lattice cell of the reciprocal lattice.

In the general case b1, b2 and b3 are defined by:


a2 × a3
b1 = 2π
a1 · a2 × a3
a3 × a1
b2 = 2π
a1 · a2 × a3
a1 × a2
b3 = 2π (1)
a1 · a2 × a3
Each vector defined by eqns. (1) is orthogional to two axis vectors of
2π −1
the crystal lattice. The magnitude is, e.g. b1 = a1 (cosα) , where α is
2
the angle between the primitive vectors of the space lattice a1 and the
reciprocal lattice b1.

b1, b2 and b3 have the property:

bi · aj = 2πδij

where:
δij = 1 if i = j

δij = 0 if i 6= j

Example: Reciprocal lattice to the fcc lattice

Figure 1: The rhombohedral primitive cell of the face-centered cubic crystal. Primitive translation
vectors of the face-centered cubic lattice a1 , a2 and a3 .

The primitive translation vectors of the fcc lattice are:


1
a1 = a(ey + ez)
2
1
a2 = a(ex + ez)
2
3
1
a3 = a(ex + ey )
2
where ex, ey and ez are orthogonal vectors of unit length (Cartesian
unit vectors), a is the lattice constant. The volume of the primitive
cell is:
1
V =| a1 · a2 × a3 |= a3
4
The primitive translation vectors of the lattice, reciprocal to the fcc
lattice, are:
2π
b1 = (−ex + ey + ez)
a
2π
b2 = (ex − ey + ez)
a
2π
b3 = (ex + ey − ez)
a
These are primitive translation vectors of a bcc lattice, so that the bcc
lattice is reciprocal to the fcc lattice. The volume of the primitive cell
2π 3
 
of the reciprocal lattice equals 4 a .

4
Points of the reciprocal lattices are mapped by the set of vectors:

G = l1b1 + l2b2 + l3b3 (2)

where l1, l2 and l3 are arbitrary integers. A vector G of this form is a


reciprocal lattice vector.
The shortest G’s of the fcc reciprocal lattice are the eight vectors:
2π 
 
 (±ex, ±ey , ±ez)
a
The next larger reciprocal lattice vectors are:
2π  2π  2π 
     
 (±2ex) ,  (±2ey ) ,  (±2ez) .
a a a
Note that (2π/a) (2ex) is a reciprocal lattice vector because it is equal
to b2 + b3. The first Brillouin zone is the smallest bounded volume
about the origin, the truncated octahedron, shown in fig. 2.

Figure 2: Brillouin zones of the face-centered cubic lattice. The cells are in reciprocal space and the
reciprocal lattice is body centered.

5
Every crystal structure has two lattices associated with it, the space lattice and
the reciprocal lattice (a microscopic image and a diffraction pattern).

The reciprocal lattice and its lattice vectors {G} serve to represent all periodic
functions in a solid as Fourier series, e.g. the potential, the total electron den-
sity. The periodic functions display then the necessary translational invariance
with respect to translation along each of the translation vectors in real space:

T = n 1 a1 + n 2 a2 + n 3 a3

where n1,2,3 are arbitrary integers.

The total electron density represented as a Fourier series:

ρG eiG·r
X
ρ(r) =
G
ρG eiG·r eiG·T
X
ρ(r + T) =
G

eiG·T = 1

eiG·T = ei(l1 b1 +l2 b2 +l3 b3 )·(n1 a1 +n2 a2 +n3 a3 )

= ei2π(l1 n1 +l2 n2 +l3 n3 )

= ei2πm

since
m = l1 n1 + l2 n2 + l3 n3 is an integer

This provides the translational invariance:

ρ(r + T) = ρ(r)

This means that the each periodic function with the period of the crystal lattice
can have Fourier components only with the vectors {G} of the reciprocal lattice,
which are defined by means of eqn. (2).

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