Wigner–Seitz Cell
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The Wigner–Seitz cell, named after
Eugene Wigner Eugene Paul "E. P." Wigner ( hu, Wigner Jenő Pál, ; November 17, 1902 – January 1, 1995) was a Hungarian-American theoretical physicist who also contributed to mathematical physics. He received the Nobel Prize in Physics in 1963 "for his con ...
and
Frederick Seitz Frederick Seitz (July 4, 1911 – March 2, 2008) was an American physicist and a pioneer of solid state physics and lobbyist. Seitz was the 4th president of Rockefeller University from 1968–1978, and the 17th president of the United States Nat ...
, is a
primitive cell In geometry, biology, mineralogy and solid state physics, a unit cell is a repeating unit formed by the vectors spanning the points of a lattice. Despite its suggestive name, the unit cell (unlike a unit vector, for example) does not necessaril ...
which has been constructed by applying
Voronoi decomposition In mathematics, a Voronoi diagram is a partition of a plane into regions close to each of a given set of objects. In the simplest case, these objects are just finitely many points in the plane (called seeds, sites, or generators). For each seed th ...
to a
crystal lattice In geometry and crystallography, a Bravais lattice, named after , is an infinite array of discrete points generated by a set of discrete translation operations described in three dimensional space by : \mathbf = n_1 \mathbf_1 + n_2 \mathbf_2 + n ...
. It is used in the study of
crystal A crystal or crystalline solid is a solid material whose constituents (such as atoms, molecules, or ions) are arranged in a highly ordered microscopic structure, forming a crystal lattice that extends in all directions. In addition, macr ...
line materials in
crystallography Crystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics (condensed matter physics). The wo ...
. The unique property of a crystal is that its
atom Every atom is composed of a nucleus and one or more electrons bound to the nucleus. The nucleus is made of one or more protons and a number of neutrons. Only the most common variety of hydrogen has no neutrons. Every solid, liquid, gas ...
s 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 Discrete may refer to: *Discrete particle or quantum in physics, for example in quantum theory *Discrete device, an electronic component with just one circuit element, either passive or active, other than an integrated circuit *Discrete group, a ...
translational symmetry In geometry, to translate a geometric figure is to move it from one place to another without rotating it. A translation "slides" a thing by . In physics and mathematics, continuous translational symmetry is the invariance of a system of equatio ...
. 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 In geometry, biology, mineralogy and solid state physics, a unit cell is a repeating unit formed by the vectors spanning the points of a lattice. Despite its suggestive name, the unit cell (unlike a unit vector, for example) does not necessaril ...
, which is a
unit cell In geometry, biology, mineralogy and solid state physics, a unit cell is a repeating unit formed by the vectors spanning the points of a lattice. Despite its suggestive name, the unit cell (unlike a unit vector, for example) does not necessari ...
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 Locus (plural loci) is Latin for "place". It may refer to: Entertainment * Locus (comics), a Marvel Comics mutant villainess, a member of the Mutant Liberation Front * ''Locus'' (magazine), science fiction and fantasy magazine ** ''Locus Award ...
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 Given a topological space and a group acting on it, the images of a single point under the group action form an orbit of the action. A fundamental domain or fundamental region is a subset of the space which contains exactly one point from each o ...
for the discrete translation symmetry of the lattice. The primitive cell of the
reciprocal lattice In physics, the reciprocal lattice represents the Fourier transform of another lattice (group) (usually a Bravais lattice). In normal usage, the initial lattice (whose transform is represented by the reciprocal lattice) is a periodic spatial fu ...
in momentum space is called the
Brillouin zone In mathematics and solid state physics, the first Brillouin zone is a uniquely defined primitive cell in reciprocal space. In the same way the Bravais lattice is divided up into Wigner–Seitz cells in the real lattice, the reciprocal lattice ...
.


Overview


Background

The concept of
voronoi decomposition In mathematics, a Voronoi diagram is a partition of a plane into regions close to each of a given set of objects. In the simplest case, these objects are just finitely many points in the plane (called seeds, sites, or generators). For each seed th ...
was investigated by
Peter Gustav Lejeune Dirichlet Johann Peter Gustav Lejeune Dirichlet (; 13 February 1805 – 5 May 1859) was a German mathematician who made deep contributions to number theory (including creating the field of analytic number theory), and to the theory of Fourier series and ...
, leading to the name ''Dirichlet domain''. Further contributions were made from
Evgraf Fedorov Evgraf Stepanovich Fedorov (russian: Евгра́ф Степа́нович Фёдоров, – 21 May 1919) was a Russian mathematician, crystallographer and mineralogist. Fedorov was born in the Russian city of Orenburg. His father was a to ...
, (''Fedorov parallelohedron''),
Georgy Voronoy Georgy Feodosevich Voronoy (russian: Георгий Феодосьевич Вороной; ukr, Георгій Феодосійович Вороний; 28 April 1868 – 20 November 1908) was an Imperial Russian mathematician of Ukrainian descent ...
(''Voronoi polyhedron''), and Paul Niggli (''Wirkungsbereich''). The application to
condensed matter physics Condensed matter physics is the field of physics that deals with the macroscopic and microscopic physical properties of matter, especially the solid and liquid phases which arise from electromagnetic forces between atoms. More generally, the s ...
was first proposed by
Eugene Wigner Eugene Paul "E. P." Wigner ( hu, Wigner Jenő Pál, ; November 17, 1902 – January 1, 1995) was a Hungarian-American theoretical physicist who also contributed to mathematical physics. He received the Nobel Prize in Physics in 1963 "for his con ...
and
Frederick Seitz Frederick Seitz (July 4, 1911 – March 2, 2008) was an American physicist and a pioneer of solid state physics and lobbyist. Seitz was the 4th president of Rockefeller University from 1968–1978, and the 17th president of the United States Nat ...
in a 1933 paper, where it was used to solve the
Schrödinger equation The Schrödinger equation is a linear partial differential equation that governs the wave function of a quantum-mechanical system. It is a key result in quantum mechanics, and its discovery was a significant landmark in the development of th ...
for free electrons in elemental
sodium Sodium is a chemical element with the symbol Na (from Latin ''natrium'') and atomic number 11. It is a soft, silvery-white, highly reactive metal. Sodium is an alkali metal, being in group 1 of the periodic table. Its only stable ...
. 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 Periodic boundary conditions (PBCs) are a set of boundary conditions which are often chosen for approximating a large (infinite) system by using a small part called a ''unit cell''. PBCs are often used in computer simulations and mathematical mode ...
, which require d \psi/d r=0 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. There are only five topologically distinct polyhedra which tile
three-dimensional space Three-dimensional space (also: 3D space, 3-space or, rarely, tri-dimensional space) is a geometric setting in which three values (called ''parameters'') are required to determine the position of an element (i.e., point). This is the informal ...
, . These are referred to as the parallelohedra. They are the subject of mathematical interest, such as in higher dimensions. 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 John Horton Conway (26 December 1937 – 11 April 2020) was an English mathematician active in the theory of finite groups, knot theory, number theory, combinatorial game theory and coding theory. He also made contributions to many branc ...
and
Neil Sloane __NOTOC__ Neil James Alexander Sloane (born October 10, 1939) is a British-American mathematician. His major contributions are in the fields of combinatorics, error-correcting codes, and sphere packing. Sloane is best known for being the creator ...
. However, while a topological classification considers any
affine transformation In Euclidean geometry, an affine transformation or affinity (from the Latin, ''affinis'', "connected with") is a geometric transformation that preserves lines and parallelism, but not necessarily Euclidean distances and angles. More generall ...
to lead to an identical class, a more specific classification leads to 24 distinct classes of voronoi polyhedra with parallel edges which tile space. For example, the
rectangular cuboid In geometry, a cuboid is a hexahedron, a six-faced solid. Its faces are quadrilaterals. Cuboid means "like a cube", in the sense that by adjusting the length of the edges or the angles between edges and faces a cuboid can be transformed into a cub ...
, right square prism, and
cube In geometry, a cube is a three-dimensional solid object bounded by six square faces, facets or sides, with three meeting at each vertex. Viewed from a corner it is a hexagon and its net is usually depicted as a cross. The cube is the on ...
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 Boris Nikolayevich Delaunay or Delone (russian: Бори́с Никола́евич Делоне́; 15 March 1890 – 17 July 1980) was a Soviet and Russian mathematician, mountain climber, and the father of physicist, Nikolai Borisovich Delone ...
.


Definition

The Wigner–Seitz cell around a lattice point is defined as the
locus Locus (plural loci) is Latin for "place". It may refer to: Entertainment * Locus (comics), a Marvel Comics mutant villainess, a member of the Mutant Liberation Front * ''Locus'' (magazine), science fiction and fantasy magazine ** ''Locus Award ...
of points in space that are closer to that lattice point than to any of the other lattice points. It can be shown mathematically that a Wigner–Seitz cell is a
primitive cell In geometry, biology, mineralogy and solid state physics, a unit cell is a repeating unit formed by the vectors spanning the points of a lattice. Despite its suggestive name, the unit cell (unlike a unit vector, for example) does not necessaril ...
. This implies that the cell spans the entire direct space without leaving any gaps or holes, a property known as
tessellation A tessellation or tiling is the covering of a surface, often a plane, using one or more geometric shapes, called ''tiles'', with no overlaps and no gaps. In mathematics, tessellation can be generalized to higher dimensions and a variety of ge ...
.


Constructing the cell

The general mathematical concept embodied in a Wigner–Seitz cell is more commonly called a
Voronoi cell In mathematics, a Voronoi diagram is a partition of a plane into regions close to each of a given set of objects. In the simplest case, these objects are just finitely many points in the plane (called seeds, sites, or generators). For each seed ...
, and the partition of the plane into these cells for a given set of point sites is known as a
Voronoi diagram In mathematics, a Voronoi diagram is a partition of a plane into regions close to each of a given set of objects. In the simplest case, these objects are just finitely many points in the plane (called seeds, sites, or generators). For each seed ...
. The cell may be chosen by first picking a
lattice point In geometry and group theory, a lattice in the real coordinate space \mathbb^n is an infinite set of points in this space with the properties that coordinate wise addition or subtraction of two points in the lattice produces another lattice po ...
. 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 In geometry, biology, mineralogy and solid state physics, a unit cell is a repeating unit formed by the vectors spanning the points of a lattice. Despite its suggestive name, the unit cell (unlike a unit vector, for example) does not necessaril ...
. Alternatively, if the basis vectors of the lattice are reduced using lattice reduction only a set number of lattice points need to be used. 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.


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. 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. 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 In geometry, a point reflection (point inversion, central inversion, or inversion through a point) is a type of isometry of Euclidean space. An object that is invariant under a point reflection is said to possess point symmetry; if it is inv ...
as the underlying
Bravais lattice In geometry and crystallography, a Bravais lattice, named after , is an infinite array of discrete points generated by a set of discrete translation operations described in three dimensional space by : \mathbf = n_1 \mathbf_1 + n_2 \mathbf_2 + n ...
. For example, the
cube In geometry, a cube is a three-dimensional solid object bounded by six square faces, facets or sides, with three meeting at each vertex. Viewed from a corner it is a hexagon and its net is usually depicted as a cross. The cube is the on ...
,
truncated octahedron In geometry, the truncated octahedron is the Archimedean solid that arises from a regular octahedron by removing six pyramids, one at each of the octahedron's vertices. The truncated octahedron has 14 faces (8 regular hexagons and 6 squares), 36 ...
, and
rhombic dodecahedron In geometry, the rhombic dodecahedron is a convex polyhedron with 12 congruent rhombic faces. It has 24 edges, and 14 vertices of 2 types. It is a Catalan solid, and the dual polyhedron of the cuboctahedron. Properties The rhombic dodecahed ...
have point symmetry Oh, since the respective Bravais lattices used to generate them all belong to the cubic
lattice system In crystallography, a crystal system is a set of point groups (a group of geometric symmetries with at least one fixed point). A lattice system is a set of Bravais lattices. Space groups are classified into crystal systems according to their poi ...
, 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 cell In geometry, biology, mineralogy and solid state physics, a unit cell is a repeating unit formed by the vectors spanning the points of a lattice. Despite its suggestive name, the unit cell (unlike a unit vector, for example) does not necessari ...
s 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 In mathematics and solid state physics, the first Brillouin zone is a uniquely defined primitive cell in reciprocal space. In the same way the Bravais lattice is divided up into Wigner–Seitz cells in the real lattice, the reciprocal lattice ...
, which contains the information about whether a material will be a
conductor Conductor or conduction may refer to: Music * Conductor (music), a person who leads a musical ensemble, such as an orchestra. * ''Conductor'' (album), an album by indie rock band The Comas * Conduction, a type of structured free improvisation ...
,
semiconductor A semiconductor is a material which has an electrical conductivity value falling between that of a conductor, such as copper, and an insulator, such as glass. Its resistivity falls as its temperature rises; metals behave in the opposite way. ...
or an insulator.


See also

*
Delaunay triangulation In mathematics and computational geometry, a Delaunay triangulation (also known as a Delone triangulation) for a given set P of discrete points in a general position is a triangulation DT(P) such that no point in P is inside the circumcircle ...
*
Coordination geometry The term coordination geometry is used in a number of related fields of chemistry and solid state chemistry/physics. Molecules The coordination geometry of an atom is the geometrical pattern formed by atoms around the central atom. Inorganic coo ...
*
Crystal field theory Crystal field theory (CFT) describes the breaking of degeneracies of electron orbital states, usually ''d'' or ''f'' orbitals, due to a static electric field produced by a surrounding charge distribution (anion neighbors). This theory has been used ...
* Wigner crystal


References

{{DEFAULTSORT:Wigner-Seitz Cell Crystallography Mineralogy