Wigner–Seitz cell

The Wigner–Seitz cell, named after

Eugene Wigner and Frederick Seitz, is a
primitive cell which has been constructed
by applying Voronoi decomposition to a
crystal lattice. It is used in the study of
crystalline materials in crystallography.
Wigner–Seitz primitive cell for different angle parallelogram lattices.

The unique property of a crystal is that its

atoms are arranged in a regular three-
dimensional array called a lattice. All the
properties attributed to crystalline
materials stem from this highly ordered
structure. Such a structure exhibits
discrete translational symmetry. In order
to model and study such a periodic
system, one needs a mathematical
"handle" to describe the symmetry and
hence draw conclusions about the
material properties consequent to this
symmetry. The Wigner–Seitz cell is a
means to achieve this.
A Wigner–Seitz cell is an example of a
primitive cell, which is a unit cell
containing exactly one lattice point. For
any given lattice, there are an infinite
number of possible primitive cells.
However there is only one Wigner–Seitz
cell for any given lattice. It is the locus of
points in space that are closer to that
lattice point than to any of the other lattice
points.

A Wigner–Seitz cell, like any primitive cell,

is a fundamental domain for the discrete
translation symmetry of the lattice. The
primitive cell of the reciprocal lattice in
momentum space is called the Brillouin
zone.

Overview

Background

The concept of voronoi decomposition

was investigated by Peter Gustav Lejeune
Dirichlet, leading to the name Dirichlet
domain. Further contributions were made
from Evgraf Fedorov, (Fedorov
parallelohedron), Georgy Voronoy (Voronoi
polyhedron),[1][2] and Paul Niggli
(Wirkungsbereich).[3]
The application to condensed matter
physics was first proposed by Eugene
Wigner and Frederick Seitz in a 1933
paper, where it was used to solve the
Schrödinger equation for free electrons in
elemental sodium.[4] They approximated
the shape of the Wigner–Seitz cell in
sodium, which is a truncated octahedron,
as a sphere of equal volume, and solved
the Schrödinger equation exactly using
periodic boundary conditions, which
require at the surface of the
sphere. A similar calculation which also
accounted for the non-spherical nature of
the Wigner–Seitz cell was performed later
by John C. Slater.[5]
There are only five topologically distinct
polyhedra which tile three-dimensional
space, ℝ3. These are referred to as the
parallelohedra. They are the subject of
mathematical interest, such as in higher
dimensions.[6] These five parallelohedra
can be used to classify the three
dimensional lattices using the concept of
a projective plane, as suggested by John
Horton Conway and Neil Sloane.[7]
However, while a topological classification
considers any affine transformation to
lead to an identical class, a more specific
classification leads to 24 distinct classes
of voronoi polyhedra with parallel edges
which tile space.[3] For example, the
rectangular cuboid, right square prism, and
cube belong to the same topological class,
but are distinguished by different ratios of
their sides. This classification of the 24
types of voronoi polyhedra for Bravais
lattices was first laid out by Boris
Delaunay.[8]

Definition

The Wigner–Seitz cell around a lattice

point is defined as the locus of points in
space that are closer to that lattice point
than to any of the other lattice points.[9]
It can be shown mathematically that a
Wigner–Seitz cell is a primitive cell. This
implies that the cell spans the entire direct
space without leaving any gaps or holes, a
property known as tessellation.

Constructing the cell

Construction of a Wigner–Seitz primitive cell.

The general mathematical concept

embodied in a Wigner–Seitz cell is more
commonly called a Voronoi cell, and the
partition of the plane into these cells for a
given set of point sites is known as a
Voronoi diagram.

The construction process for the Wigner-Seitz cell of a hexagonal lattice.

The cell may be chosen by first picking a

lattice point. After a point is chosen, lines
are drawn to all nearby lattice points. At
the midpoint of each line, another line is
drawn normal to each of the first set of
lines. The smallest area enclosed in this
way is called the Wigner–Seitz primitive
cell.

For a 3-dimensional lattice, the steps are

analogous, but in step 2 instead of
drawing perpendicular lines, perpendicular
planes are drawn at the midpoint of the
lines between the lattice points.

As in the case of all primitive cells, all area

or space within the lattice can be filled by
Wigner–Seitz cells and there will be no
gaps.

Nearby lattice points are continually

examined until the area or volume
enclosed is the correct area or volume for
a primitive cell. Alternatively, if the basis
vectors of the lattice are reduced using
lattice reduction only a set number of
lattice points need to be used.[10] In two-
dimensions only the lattice points that
make up the 4 unit cells that share a vertex
with the origin need to be used. In three-
dimensions only the lattice points that
make up the 8 unit cells that share a vertex
with the origin need to be used.
 The Wigner–Seitz cell The Wigner–Seitz cell
The Wigner-Seitz The Wigner–Seitz cell
of the body-centered of the body-centered
cell of the primitive The Wigner–Seitz cell of of the primitive
cubic lattice is a tetragonal lattice that
cubic lattice is a the face-centered cubic hexagonal lattice is
truncated has lattice constants
cube. In lattice is a rhombic the hexagonal prism.
octahedron.[9] In [9] with is the In mathematics, it is
mathematics, it is dodecahedron. In
mathematics, it is
known as the cubic mathematics, it is known elongated known as the
known as the dodecahedron.
honeycomb. as the rhombic hexagonal prismatic
bitruncated cubic
dodecahedral honeycomb. honeycomb.
honeycomb.
The shape of the Wigner–Seitz cell for any Bravais lattice takes the form of one of the 24
Voronoi polyhedra.[3][11] For specifying additional constraints, are the unit cell
parameters, and are the basis vectors.

Topological class (the affine equivalent parallelohedron)

Truncated Elongated Rhombic Hexagonal

Cube
octahedron dodecahedron dodecahedron prism

Bravais Primitive cubic Any

lattice Face-centered
Any
cubic

Body-centered
Any
cubic

Primitive
Any
hexagonal

Primitive
rhombohedral

Primitive
Any
tetragonal

Body-centered
tetragonal

Primitive
Any
orthorhombic

Base-centered
Any
orthorhombic

Face-centered
Any
orthorhombic

Body-centered
orthorhombic

Primitive
Any
monoclinic

Base-centered , ,
monoclinic
 ,

Primitive
triclinic one time where
where

Composite lattices
For composite lattices, (crystals which
have more than one vector in their basis)
each single lattice point represents
multiple atoms. We can break apart each
Wigner–Seitz cell into subcells by further
Voronoi decomposition according to the
closest atom, instead of the closest lattice
point.[12] For example, the diamond crystal
structure contains a two atom basis. In
diamond, carbon atoms have tetrahedral
sp3 bonding, but since tetrahedra do not
tile space, the voronoi decomposition of
the diamond crystal structure is actually
the triakis truncated tetrahedral
honeycomb.[13] Another example is
applying Voronoi decomposition to the
atoms in the A15 phases, which forms the
polyhedral approximation of the Weaire–
Phelan structure.

Symmetry
The Wigner–Seitz cell always has the
same point symmetry as the underlying
Bravais lattice.[9] For example, the cube,
truncated octahedron, and rhombic
dodecahedron have point symmetry Oh,
since the respective Bravais lattices used
to generate them all belong to the cubic
lattice system, which has Oh point
symmetry.

Brillouin zone
In practice, the Wigner–Seitz cell itself is
actually rarely used as a description of
direct space, where the conventional unit
cells are usually used instead. However,
the same decomposition is extremely
important when applied to reciprocal
space. The Wigner–Seitz cell in the
reciprocal space is called the Brillouin
zone, which contains the information
about whether a material will be a
conductor, semiconductor or an insulator.
See also
Delaunay triangulation

Coordination geometry

Crystal field theory

Wigner crystal

References
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applications des paramètres continus à la
théorie des formes quadratiques.
Deuxième mémoire. Recherches sur les
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French). Walter de Gruyter GmbH. 1908
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