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4. Lattice Periodicity
4.1 Intro
A crystal is a solid having an essentially discrete diffraction
pattern (International Union of Crystallography).
Periodic crystals form a subset. They are quite frequent:
diamond, quartz, salts, metals, etc.
Now we consider full periodicity. Later we will briefly
address “quasi crystals”.

The many-body problem can be exactly mapped onto an


effective single-particle hamiltonian:
For magnetic systems
gets a spin index.

Crystal lattices, symmetries, … periodic solids


For a given arrangement of the atoms, the symmetry of
v(r), n(r), and veff(r) is not necessarily the same. 
Forces on atoms.
At equilibrium geometry, the symmetry is the same.
Considering only one unit cell (the smallest structural
unit) rather than the whole crystal reduces the problem
tremendously.
Detailed information about crystal symmetries:
International Tables of Crystallography Bilbao
crystallographic server: http://www.cryst.ehu.es/

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Periodic solid: Mapped onto itself by certain translations

Translation operator:

with arbitrary function f (r).

The set of points defined by Rn is called “Bravais lattice”.


The Bravais-lattice points do not necessarily correspond
to positions of atoms.

Not every apparently periodic arrangements of atoms is a


Bravais lattice. Examples:

honyecomb structure.
The black dots don’t
parallelepiped is
form a Bravais lattice
a three- but the centers of the
dimensional dumbbells do.
figure formed by
six This structure is a
parallelograms
Bravais lattice with
basis: Each Bravais
lattice points
represents 2 atoms.

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Primitive unit cell, Wigner-Seitz cell, conventional unit cell


The smallest structural unit of a crystal is called primitive
Perpendicular unit cell. If the primitive unit cell is shifted by all Rn , the
bisector whole space is filled without gaps and without overlap.
A primitive cell contains exactly one point of the Bravais
lattice. E.g. use the body defined by the shortest ai vectors.
However, this body is not unique, and it does not reflect
well the symmetry and local structure of the crystal.

Periodic solid: Mapped onto itself by certain translations

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Primitive unit cell, Wigner-Seitz cell, conventional unit cell


The smallest structural unit of a crystal is called primitive
Perpendicular unit cell. If the primitive unit cell is shifted by all Rn , the
bisector whole space is filled without gaps and without overlap.
A primitive cell contains exactly one point of the Bravais
lattice. E.g. use the body defined by the shortest ai vectors.
However, this body is not unique, and it does not reflect
well the symmetry and local structure of the crystal.
A special choice of the unit cell is the
Wigner-Seitz cell. It contains all points
which are closer to one considered
lattice point than to all the others.
Example: Wigner-Seitz construction
for the hexagonal lattice in 2 dimen-
sions.

Some crystal structures


simple cubic face centered
cubic
Bravais lattices, and the
corresponding
Wigner-Seitz cells
hexagonal 8/8 + 6/2 + 4 =
= 8 atoms per cell

body centered
cubic

conventional unit cell


(diamond structure)
To visualize the local structure an symmetry

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Symmetry Groups
Translations are the simplest symmetry operations. They
form an Abelian Group: OANI (operation, associative,
neutral and inverse elements) and commutative.
There are more symmetry operations:
Rϕ Rotations by angle ϕ
Cn normal rotations; ϕ = 2 π/ n
Sn improper rotations
σ Reflection
Screw Rotations
Glide reflections
These also form a group (typically not Abelian). The
subgroups without translations are called point groups.
There are 32 different point groups.

The system of two atom types is mapped on itself by a


combination of translation T and reflection (glide
reflection symmetry). The translation T and the reflection
σ alone would not be symmetry operations.

… or by an
improper
σ Mirror
rotation

T Translation

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Symmetry Groups
Translations are the simplest symmetry operations. They
form an Abelian Group: OANI (operation, associative,
neutral and inverse elements) and commutative.
There are more symmetry operations:
Rϕ Rotations by angle ϕ
Cn normal rotations; ϕ = 2 π/ n
Sn improper rotations
σ Reflection A point group is a group of
Screw Rotations symmetry operations that
keep at least one point fixed.
Glide reflections
These also form a group (typically not Abelian). The
subgroups without translations are called point groups.
There are 32 different point groups.

Number of possible rotation axes of Bravais lattices is


limited

A unit cell with C5 or one with Cn and n > 6 cannot fill


space completely or without overlap (1619, J. Kepler).

However, in 1984 in rapidly cooled aluminum-


manganese-melts diffraction images of 5-fold symmetry
were measured (Phys. Rev. Letters 53, 1951 (1984):
Metallic Phase with Long-Range Orientational Order and
No Translational Symmetry). Later also 12-fold symme-
tries (Phys. Rev. Letters, May 1988) were found, etc.

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Number of possible rotation axes of Bravais lattices is


limited  there are 7 lattice types / crystal systems:

 From the 7 crystal systems 14 Bravais lattices


evolve, when occupying either the cell center or
the centers of faces.

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The 7 Crystal Systems and 14 Bravais Lattices

base centered
(upper & lower facet)

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(Crystal class: trigonal and hexagonal)

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Bravais lattices and point groups of the crystal structures

 The 14 Bravais lattices combined with the 32


point groups form 230 space groups.

Bravais lattice crystal structure


7 crystal systems 32 crystalline point groups
14 Bravais lattices 230 crystalline space groups

point symmetry and translational symmetry


point symmetry

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4. Lattice Periodicity
4.2 Bloch Theorem
Implications of the symmetry of and of the
commutation of the resulting fact that

… at the blackboard or E-Kreide.

The k-vectors appearing via Bloch`s theorem are not


uniquely defined:
with

In analogy to the translational vectors in real space one


can represent reciprocal lattice vectors as:

with the basis vectors:

volume of the primitive unit cell

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 One can show that

 The reciprocal lattice to the reciprocal lattice is the


original lattice.
 Analogously to the Wigner-Seitz cell in real space one
can construct such cell in reciprocal space. It is called
the Brillouin zone (BZ).

 Wigner-Seitz cells of the reciprocal lattice

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Four important Bravais lattices in direct space and the


corresponding Bravais lattices in reciprocal space

… continue at blackboard

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