Crystallography & Symmetry
patterns derived from their groups
Concept

Wavevector — where it appears

The label of a wave in a periodic medium, defined modulo the reciprocal lattice and therefore living on a torus. A crystal's operations act on it without the translations, which return instead as a phase.

Named by 16 essays across 5 fields — each of them below, with the objects they name alongside it.

p4m: 10 of 36 wavevectors have to be visited. The Brillouin zone of the square lattice with a grid of 36 wavevectors on it, of which 10 are drawn solid: one per star, which is everything a calculation over a p4m-symmetric operator has to visit. The share is 27.8 per cent against the 12.5 per cent that the order of the point group would give, and it is larger for a reason worth naming — the wavevectors on the boundary of the wedge have short stars, so they are over-counted by any argument that only divides by the group order. The identity that is checked is that the star sizes add to the whole grid.

The domain in reciprocal space

A fundamental domain is the piece of a pattern the group repeats, and several have been drawn in the plane. The same idea in reciprocal space is what makes a calculation over a crystal affordable — and its share of the zone is larger than one part in the group's order, for a reason worth measuring.

operations · Fundamental domain p4: (1/2, 0) has a star of 2. The first Brillouin zone of the square lattice, with the reciprocal lattice points at its corners and centre, and the whole star of the wavevector (1/2, 0) under p4. The star has 2 members and the little group — the operations that leave the wavevector where it is, modulo the reciprocal lattice — has order 2. The two multiply to the order of the point group, which is the orbit–stabiliser theorem and is checked rather than displayed. Each member is drawn at whichever of its equivalent copies lies nearest the origin, because that is where a reader expects a wavevector to be.

The star of a wavevector

A plane group acts on the plane, and everything about it so far has been about that action. It also acts on the reciprocal lattice, where the action is different in one decisive way: the translations move no wavevector at all, and come back instead as a phase.

space-groups · K symmetry p3m1 at (0, 0): the levels the little group requires, and the ones measured. The levels of the p3m1 model at (0, 0), with degenerate ones drawn thick. The little group there has order 6, and its characters predict levels of dimensions 1, 1, 2, 2. The measurement is 1, 2, 2, 1, and the account is "unitary". The values are numerical and the multiplicities are read at a stated gap; the prediction they are compared against is exact.

Where two levels must meet

At most wavevectors nothing of a crystal's symmetry survives, and its levels are as unconstrained as any operator's. At a handful of them a whole point group survives, and where that group has a two-dimensional representation, two levels are obliged to coincide — before anything about the material is known.

space-groups · K symmetry A wavevector of thirds, and the boxes that cannot see it. Which sizes of box can carry the wavevector at the corner of a hexagonal zone. The characters of the box's translation group are its wavevectors, and there are exactly N² of them — the fractions with denominator dividing N. A wavevector of thirds is therefore present in a box of three, six, nine or twelve cells and absent from one of two, four or five: not approximated badly, not resolved coarsely, absent. A mechanism or a level living there is invisible to such a calculation, and that is the practical content of a mechanism count depending on the cell it was looked for in.

Crystallography in a box

A calculation over a crystal is not performed on a crystal. It is performed on a finite block with its edges glued, and the block has a symmetry group of its own — finite, complete in one direction and missing something decisive in the other.

classification · Flat space The honeycomb's two levels meet at K, exactly. The two levels of the honeycomb net along a line from the centre of the zone to its corner. The off-diagonal entry of its two-by-two matrix is the sum of the phases of three bonds, and at the corner those phases are the three cube roots of unity, whose sum is zero — exactly, as an identity in the ring the phases live in rather than as a number that came out small. So the matrix there is the zero matrix and both levels are zero. It is the shortest exact statement of a crossing in this collection.

The crossing at the corner

The honeycomb's two levels meet at the corner of its zone, and the meeting is not approximate. Three phases sum to zero there — an identity between cube roots of unity — so the matrix is the zero matrix, and making the two sites differ opens a gap of exactly that difference.

space-groups · K symmetry p4m: freezing Γ3 leaves pmg. The same crystal three times. On the left, a pattern with the full symmetry of p4m. In the middle, the displacement each atom takes under the order parameter — the arrows are the mode, drawn in the first colour for one set of atoms and the second for the other where there are two. On the right, the atoms moved by a small multiple of those displacements. The group of the right-hand pattern is pmg, of index 4 in the parent, and it was found by the detector from the point set alone. The prediction — which operations carry the displacement field to itself — is made separately, from the mode and not from the points, and the two lists of operations are identical.

The cell a zone-boundary mode doubles

An order parameter that alternates from cell to cell keeps only half the translations, so the frozen structure has a cell twice as large and reflections that were never there before. The phases at such a wavevector are ±1, so the whole computation stays in exact integers.

space-groups · Landau The kagome net's level that does not move. Three levels of the kagome net across the zone, one of them flat. The reason is drawn beside it: a state that alternates in sign round one hexagon and vanishes everywhere else is an exact eigenvector of the adjacency operator at −2, because every site outside the hexagon that touches it touches exactly two of its vertices and those two carry opposite signs. The check is integer arithmetic in a supercell of 27 sites, with a residual of exactly zero. A state confined to one hexagon has no wavevector, and a level made of such states cannot depend on one — which is what a flat line across a zone means.

The level that does not move

Three levels cross the kagome net's zone and one of them is a horizontal line. The reason is a state that alternates in sign round a single hexagon and is exactly zero everywhere else — a solution with no wavevector in it at all, which is why no wavevector can move it.

applied · Nets the kagome net: 34 of 144 wavevectors carry a mechanism. The zone of the kagome net, with a mark at every wavevector whose rigidity matrix drops rank — which is to say at every wavevector that carries a motion of the bars. There are few of them and they are isolated, so enlarging the cell adds mechanisms slowly. The ranks at the half-integer wavevectors are exact; the others are computed with a stated tolerance, because the matrix there has genuinely complex entries.

A mechanism that is a wave

The framework essays found the kagome net's mechanism count growing with the cell it was looked for in, and recorded it as a finding without an explanation. Here is the explanation: the motions lie along lines in reciprocal space, and a larger cell samples a line at more places.

applied · Rigidity Seven cubic antiferromagnets, and what a powder of each can say. Seven collinear antiferromagnets on the three cubic lattices, each with the size of its propagation vector's orbit, the number of the forty-eight cubic operations that keep the vector, the kind of every magnetic ring out to a fixed radius, summed from the actual magnetic reflections of one domain, and what a powder pattern can therefore read about the moments' direction. The two whose halving the cubic group keeps are blind in every ring. An orbit of three leaves every ring uniaxial about a cube axis, an orbit of four about a body diagonal, and the body-centred orbit of six leaves rings that read the direction. The cubic chemistry is the same in every row; the propagation vector decides.

Where a powder goes blind

A neutron sees only the part of a magnetic moment across its path, so each reflection knows which way the moments point. A powder adds up every reflection of a given length, and for a ring with cubic symmetry that sum comes out the same whichever way they point. But the ring's symmetry is not the chemistry's: it is the symmetry the propagation vector keeps, and most cubic antiferromagnets have lost enough of it to be read.

point-groups · Magnetic One arm of a star is cheap, and the whole star costs the cube. For nine wavevectors of the primitive cubic zone, the number of cells in the smallest periodic box that holds one arm of the wavevector's star, and in the smallest that holds every arm, on a logarithmic axis found by enumerating every box of each size. The zone corner R is held whole by two cells. The face centre X needs two cells for one arm and eight for its three; the thirds along an axis or a body diagonal need three for one arm and twenty-seven for the star; the quarters need four and up to sixty-four. Every smallest box for a whole star has the full symmetry of the cube.

A whole star needs a cubic box

A periodic box for a cubic crystal holds only the wavevectors its own lattice allows, and a box chosen to hold one wavevector usually holds one arm of its star and not the others. One arm of the face centre X fits in two cells; all three need eight. One arm of a third along an axis fits in three; the whole star needs twenty-seven. The smallest box that holds a whole star always keeps the cube's full symmetry, so a calculation either pays for the cube or reports a symmetry its box imposed.

classification · Flat space Whole stars of the hexagonal zone, and the boxes that hold them. For ten wavevectors of the primitive hexagonal zone, the number of cells in the smallest periodic box holding one arm of the star, in the smallest holding every arm, and, where it differs, in the smallest n by n grid of cells holding the star. The corner K is a single arm up to sign and is held whole by three cells, against nine for a grid; K raised to the top face, H, by six against eighteen; halfway to K, T, by twelve against thirty-six. M needs two cells for one arm and four for its three, and L two and eight. Every smallest box for a whole star keeps the full hexagonal symmetry.

The corner of a hexagon fits in three cells

A periodic box for a hexagonal crystal holds a whole star of wavevectors only if it keeps the crystal's full symmetry, as a cubic box must. What the cube never offered is a box turned through thirty degrees. It holds the corner of the hexagonal zone in three cells where every grid needs nine, and the saving is always exactly a factor of three and always at the same stars. Turn a box through any other angle that the six-fold axis allows and it loses the mirrors, and comes with a mirror image.

classification · Flat space Whole stars of the rhombohedral zone, and the boxes that hold them. For eight wavevectors of the rhombohedral zone, the number of cells in the smallest periodic box holding one arm of the star, in the smallest holding every arm, and, where it costs more, in the better of the two regular grids: the rhombohedral cell repeated n times along each edge, or the hexagonal triple cell repeated n by n by m. The axis end T is held whole in two cells against six, the face centre F in four against eight, and the in-plane third K₃ in nine against twenty-seven; L needs eight either way. Every smallest box for a whole star keeps all twelve operations of 3̅m.

A rhombohedral box saves a factor of two the hexagon never offered

A rhombohedral crystal is drawn on two cells, the small rhombohedron and the hexagonal cell three times its size, and a periodic box is usually one of them repeated. The smallest box that holds a whole star of wavevectors is the star's own lattice instead, and across every star with denominators up to eight it beats the better of the two grids by one, two or three, never more. Three was the hexagon's number. Two is new, and it is the face centre's. And the boxes that keep the three-fold axis and lose the mirrors still come in mirror pairs, now at nine cells as well.

classification · Flat space Where a gradient term is allowed at a special point. For each of the seventeen plane groups and each special point of its zone — the centre, the edge midpoints, the corner of a rectangular or square zone and the corner K of a hexagonal one — every physically irreducible order parameter, by its real dimension, marked where it admits a Lifshitz invariant. They occur at 10 points in 7 groups: the edges of the glide groups pg, pmg, pgg and p4g, and the corner K of p31m, p6 and p6m. Nowhere else.

Where a gradient term survives at the edge of the zone

A transition that freezes a mode at the edge of the zone doubles the cell, but only if the energy has no term linear in the mode's gradient. That condition was stated here for the zone boundary and never computed. Computed for every order parameter at every special point of the seventeen zones, it fails in exactly ten places: the edge points of the four glide groups where one glide acts and no second glide crosses it, and the zone corner of three hexagonal groups that have no glide at all.

space-groups · Landau Which Laue groups have a sampling grid that touches no special point. Every Laue group on every Bravais lattice it occurs on, twenty-four pairs, with the smallest grid of wavevectors that keeps the whole group and has no point fixed by any operation but the identity. Such a grid exists for 1̅, 2/m, mmm and 4/m, at exactly as many points as the group has operations. It does not exist, as far as the search reaches, for 4/mmm or for any group with a three-fold axis: 3̅, 3̅m, 6/m, 6/mmm, m3̅ and m3̅m.

A three-fold axis puts a grid point on itself

A grid of wavevectors offset from the zone centre can keep a crystal's whole symmetry and touch no mirror, no axis and no point where time reversal folds the zone onto itself, and then its share of the zone is exactly one over the order of the group, with no boundary excess at all. Four Laue groups have such a grid, as small as the group itself. Every group with a three-fold axis has none, for a reason that fits in a line: the rotoinversion fixes one point of the plane across its axis, and above that point the three-fold rotation fixes the grid.

operations · Fundamental domain Every square-symmetric grid of wavevectors has a point on a mirror. One cell of the square reciprocal lattice, centred on the zone centre, with the mirror lines of 4mm through it and three grids the four-fold rotation keeps with an offset off the axis. The quarter turn allows that offset at one place only, the second four-fold centre of the grid's own lattice, ringed. On an aligned grid of odd side the rotation fixes a point; on an aligned grid of even side the offset lies on a diagonal mirror; on a grid turned by 45 degrees it lies on an axial mirror. No grid escapes all three.

The offset a quarter turn allows lies on a mirror

A census of sampling grids found free grids for the tetragonal group 4/m and none for 4/mmm, to a hundred and twenty-eight points, with no reason. The reason is two lines long. A quarter turn lets a symmetric grid be offset to exactly one place off its axis, the second four-fold centre of the grid's own lattice, and a square lattice that a mirror keeps can only be aligned with its mirrors or turned by half a right angle. Either way that centre lies on a mirror line.

operations · Fundamental domain Eight of the thirty-two classes allow a gradient term at the zone centre. The thirty-two crystal classes, marked by whether any order parameter at the centre of the zone has a term linear in its gradient. In the plane none does. In space eight do: 3, 4, 6, 32, 422, 622, 23 and 432. All eight are among the eleven classes with no operation that reverses hand, and the other three, 1, 2 and 222, have only one-dimensional order parameters.

A screw keeps a line and a glide keeps a plane

The census of the seventeen zones left two predictions for space. A transition at the zone boundary should meet a gradient term where one screw or glide is active, along that operation's direction, and a second should remove it. Across all 219 types, the first half holds without exception in the monoclinic groups and the direction is wrong: a glide's term fills its plane. The second half fails from the orthorhombic groups on. And the zone centre, empty in the plane, is not empty in space.

space-groups · Landau

Named alongside it

The objects these essays reach for when they reach for this one.

Brillouin zoneStar of kSupercellBloch stateCommensurateIrreducible representationFundamental domainIrreducible wedgeLaue classLittle groupOrder parameterSublattice

All concepts