Wigner–Seitz cell

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 polyhedron or parallelohedron), Georgy Voronoy (Voronoi polyhedron), and Paul Niggli (Wirkungsbereich). 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. 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 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, \R^3. 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 and Neil Sloane. 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. 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. 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==

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 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. 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 as the underlying Bravais lattice. 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 is used in constructing band diagrams to determine whether a material will be a conductor, semiconductor or an insulator. ==See also==