Theme

The theme: The group acts on functions

A rotation carries an atom onto an atom, and it carries a density, a displacement or a wave onto another one. The second action is linear, so the group becomes a set of matrices, and questions that look analytic — which levels must coincide, how many independent components a property has, how a shell of neighbours splits — become counts of whole numbers.

Operations

The domain in reciprocal space

A fundamental domain is the piece of a pattern the group repeats, and this collection has drawn several. 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.

Dropping one invariant of 3m makes two orbits agree. Every lattice point within four cells of the origin, coloured by the values a proper subset of 3m's invariants takes on it — the 2 generators with the first one removed, over a window of 4 cells. With the full set, the 25 orbits of the group take 25 distinct sets of values, one each, so the invariants are a complete set of coordinates on the quotient. With one removed, the two circled points — in different orbits, so no operation of the group carries one to the other — take the same values and become indistinguishable. That is the whole content of the statement that a complete set of invariants separates orbits: the completeness is what is doing the work.

Operations

An orbit is what the invariants cannot tell apart

Two points of the plane lie in the same orbit of a group exactly when every invariant polynomial takes the same value on both. One direction of that is a definition; the other is a theorem, and it is checked here by comparing every pair of points in a window both ways.

p4m: which distortions the atoms of each position can make. Every Wyckoff position of p4m, with the number of independent displacement patterns of each symmetry its atoms supply. A zero is a distortion those atoms cannot make however their amplitudes are chosen — an atom pinned at a rotation centre cannot move in a way that keeps less symmetry than the centre has. The row sums, weighted by the dimensions along the top, come to twice the number of atoms in the cell, which is the check that nothing has been lost. The last column is the number of free coordinates the position has, and it equals the multiplicity of the identity representation in that row: a displacement that keeps every symmetry is exactly a move of the position within its own Wyckoff set.

Operations

Which modes a site can carry

An atom on a mirror cannot move in a way that breaks the mirror while its images move with it: the displacements of a Wyckoff orbit carry a representation, and some of its pieces have multiplicity zero. The count of those pieces is a character, and the one that breaks nothing is the position's own freedom.

The invariant degrees exist for every n; the lattice permits five of them. The reflection group with an n-fold rotation has an invariant ring generated in degrees 2 and n, for every n whatever — the dimensions on the right are counted by pairing monomials in complex coordinates, which needs no matrix and therefore no lattice. Five of these groups can be written in integer matrices, and those five are named in the middle column; the rest cannot, because a lattice has no five-fold or seven-fold rotation. The crystallographic restriction is usually a statement about traces of matrices. Here it is the statement that only five of these invariant rings belong to a crystal, and the two arguments have nothing in common but their answer.

What a lattice forbids

The degrees that name the restriction

The reflection group with an n-fold rotation has invariants of degrees 2 and n — for every n, with no lattice anywhere in the argument. Which of those groups a crystal may have is then the only question left, and its answer is the crystallographic restriction arriving from a direction nobody points it from.

One orbit of p4m, two of p4. The general position of p4m — 8 points in a cell, all equivalent under that group — with each point coloured by which orbit of p4 it belongs to. Losing half the operations does not move a single point; it changes which of them are related, and the one orbit becomes 2. An atom sitting on this position in the parent becomes 2 crystallographically distinct atoms in the child, which may then be different elements, or move independently, or order.

Operations

What a position becomes on the way down

Cool a crystal through a transition and it loses operations. Nothing moves — and one crystallographic site becomes two, which is how an ordering transition finds somewhere to put a second kind of atom.

Into space

The star of a wavevector

A plane group acts on the plane, and this collection has spent two hundred essays watching it. 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.

6mm: 6 irreducible characters on 6 classes. The character table of the plane point group 6mm, constructed rather than quoted. The columns are its 6 conjugacy classes, with the number of operations in each; the rows are its 6 irreducible representations, of dimensions 1, 1, 1, 1, 2, 2. The dimensions satisfy 1² + 1² + 1² + 1² + 2² + 2² = 12, which is the order of the group, and that identity together with the count of classes is what proves the list complete. Every entry is an exact element of the twelfth cyclotomic ring; the decimals shown are the numerical value of an integer vector, not a computed approximation.

What symmetry decides

What a group does to a function

A symmetry operation moves points about, and two hundred essays here have watched it do so. It also acts on everything defined over those points — a density, a displacement, a wave — and that action is linear, which turns a group of motions into a set of matrices and every question about it into arithmetic.

The allowed energies of the Fibonacci chain, level by level. The set of energies at which a wave neither grows nor decays, for periodic approximants of the Fibonacci chain of 5, 8, 13, 21, 34 and 55 sites. Each row has exactly one band per site, and each band splits into smaller ones at the next level rather than growing. Nothing in the picture converges to an interval: the gaps opened at one level survive at every level after it, and the limit is a Cantor set — closed, containing no interval at all, and of measure zero, which is a theorem of Sütő's rather than something these six rows prove.

Order without repetition

A spectrum that is a Cantor set

A wave in a periodic chain has bands with gaps between them. A wave in the Fibonacci chain has gaps inside the gaps, at every scale — and the traces that decide where they are obey a recursion with a quantity it cannot change.

The ten plane classes, and the dimensions they permit. Every crystallographic point group of the plane, with one block per irreducible representation and each block as wide as its dimension. Nine of the ten have only one-dimensional representations; 4mm, 3m and 6mm carry a two-dimensional one, drawn in the measured colour. Nothing is wider than two, and the sum of the squares of the widths in each row is the order of that group — the identity that says the row is complete.

What symmetry decides

How large a degeneracy may be

Symmetry can force two things to have the same value, and in a crystal it can force three. It can never force five, and the reason is a sum of squares — the same kind of arithmetic that forbids a five-fold axis, arriving at a question about levels rather than about rotations.

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.

Into space

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.

4mm: a degeneracy tuned into existence, and gone at the next weight. Four invariant operators on one orbit of 8 points under 4mm, differing only in the weight given to a single class of pairs. The first column is not a choice: it is the value that weight has to take for two levels of different symmetry to arrive at the same number, found by sweeping the weight and closing on the crossing, and the two levels there agree to 1.0e-9. The character table predicts levels of sizes 1, 1, 1, 1, 2, 2; the tuned column shows 1, 1, 1, 2, 3 and every other column shows the predicted pattern again. That is the whole of what an accidental degeneracy is — a property of one choice of weights, not of the group — and it is why the weights have to be moved before a degeneracy is called forced. A degeneracy the group requires would be in all four columns, because nothing respecting the symmetry can lift it.

What symmetry decides

A coincidence the group did not ask for

Two levels sitting at the same value look identical whether symmetry required it or not. The difference is testable: move the numbers the symmetry does not decide and watch what survives, because a degeneracy the group forces cannot be shifted by anything the group leaves alone.

Into space

A glide sticks two levels together

The translation attached to a glide moves no wavevector at all. It comes back as a phase factor, and at the edge of the zone the factor is minus one — after which the operators of the little group no longer multiply the way the group does, and no rephasing repairs it.

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

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.

An orbit of 12 points under 6mm, split into 6 kinds. The functions defined on one orbit of 12 points under 6mm form a space of that dimension, and the group acts on it by permuting the points. The character of that action is the cheapest one in the subject — at each operation it is the number of points left where they are — and decomposing it against the table gives the multiplicities on the right. They are whole numbers, they weight the dimensions to 12 again, and the multiplicity of the trivial representation is the number of orbits, which is Burnside's lemma arriving as a special case.

What symmetry decides

The shell that splits into kinds

The neighbours of an atom carry a space of functions as large as the shell, and the group does not treat that space as one thing. It splits into pieces of a few kinds, in whole numbers, and the count is the cheapest character in the subject: how many neighbours each operation leaves where they are.

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.

Into space

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.

4mm: how many independent invariants there are at each degree. The number of independent polynomial invariants of the plane point group 4mm, one bar per degree from 0 to 8. The heights are the coefficients of the Molien series, computed from an integer recursion on the trace and determinant of each operation. A dot above a bar marks a degree where the same number has been computed a second way, by averaging every monomial of that degree over the group and taking the rank of the result — a computation sharing no code with the first. The two agree at every degree checked. Degrees where the bar is absent hold no invariant at all: for 4mm that is every odd degree below the first invariant, and it is a statement about which functions the group refuses to leave alone.

What symmetry decides

How many invariants of each degree

A group moves the plane about, and some polynomials do not notice. How many independent ones there are at each degree is a sequence of integers, computed here by a recursion on traces and again by averaging every monomial — two routes that share no code and agree everywhere.

p6m: freezing Γ2 leaves p31m. The same crystal three times. On the left, a pattern with the full symmetry of p6m. 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 p31m, of index 2 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.

Into space

An order parameter is a representation

The quantity that measures a lost symmetry is not a number the physics chooses freely: the parent group mixes its components, so it carries a representation, and the symmetry that survives is what leaves its value alone. Every prediction here is checked by moving the atoms and asking the detector.

Six of the ten plane classes have a free invariant ring, and four do not. Every plane point group, with the degrees of the generators of its invariant ring, whether the ring is free, and the relation where it is not. The six generated by their own reflections — 1, m, 2mm, 4mm, 3m and 6mm — have two generators whose degrees multiply to the order of the group, which is Chevalley's theorem checked rather than quoted. The four without reflections — 2, 4, 3 and 6 — need three generators in two variables, so one polynomial relation ties them together, and the degree that relation appears at is printed at the right of its row. Nothing here is a lookup: the generators are found degree by degree as the invariants the earlier ones do not reach, and the relation is the kernel of the map back to polynomials.

What symmetry decides

The groups whose invariants are free

Six of the ten plane classes have an invariant ring generated by two polynomials with no relation between them, and the six are exactly those generated by their own reflections. The degrees of those generators multiply to the order of the group, and their excess counts the reflections.

4mm: which phase depends on where the order parameter points. The plane of a two-dimensional order parameter, with each sampled direction marked by the symmetry that survives when the parameter points that way. The directions along which some operation is preserved are drawn large with a spoke to the centre; the general directions, where nothing survives, are the small faint marks between them. One representation, several phases — and the symmetry does not say which of them a crystal takes. That is decided by terms in an energy, which no symmetry argument supplies: what symmetry supplies is the list a material must choose from.

Into space

Which way the order parameter points

A two-component order parameter has a direction as well as a size, and the symmetry that survives depends on where it points. One representation therefore offers several low-symmetry phases — and symmetry, having produced the list, has nothing to say about which one a crystal takes.

4: three generators in two variables, and the one relation between them. The invariant ring of 4 needs 3 generators, of degrees 2, 4, 4, and three functions of two variables cannot be algebraically independent. The relation between them is found rather than quoted: every monomial in the generators of the degree at which they can first be dependent is written out, the map back to polynomials in x and y is formed, and its kernel is the relation. It is then evaluated at points of the lattice, where all three generators take integer values and the combination comes to exactly zero. A group with a reflection has no such relation, which is the same statement as its ring being free.

What symmetry decides

Three invariants and one relation

Four of the ten plane classes need three invariants where two variables can only support two, so exactly one polynomial identity ties them together. The identity is not recognised or recalled: it is the kernel of a linear map, computed and then checked at lattice points where every term is an integer.

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.

Into space

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.

Which order parameters carry a cubic invariant, and therefore cannot grow from zero. Every order parameter of every plane class, with the number of independent cubic invariants it admits. The count is the degree-three coefficient of the Molien series of the representation's image — the same computation the invariant-ring figures make for a different reason — and Landau's condition is that it be zero. Where it is not, a free energy in that order parameter has a term of odd degree, which puts its minimum away from zero the moment the quadratic coefficient does anything at all, so the parameter jumps rather than growing. In the plane exactly two order parameters carry one, and both are the two-dimensional representation of a class with a threefold axis and no sixfold.

What symmetry decides

The cubic term that forbids a continuous change

A crystal may lose a symmetry gradually only if the quantity measuring the loss admits no cubic invariant. Whether it does is the third coefficient of a Molien series — so a question about how a material changes is answered by counting polynomials.

Compatibility at (0, 0) in p4m. Every representation of the little group at (0, 0) in p4m, and what it becomes along two lines out of that point. A one-dimensional representation stays one level and acquires a label; a two-dimensional one splits into two levels of opposite label. The rows where the two columns differ are the point: the same level is even under the mirror that survives along one line and odd under the mirror that survives along the other, so which bands may cross and which must repel is different in the two directions out of one point. Labels are the characters on the classes, computed rather than named.

Into space

Which levels join which, on the way out of a point

A degeneracy at a symmetry point is forced by the little group there. Move off the point and the little group shrinks, the degeneracy is free to split, and which pieces it splits into is decided by restricting a character. That restriction is what joins a table of isolated points into a band structure.

How many components a property may have, at each rank and in each class. One row per plane point group, one column per rank of a fully symmetric property tensor, with the number of independent components in each cell — counted by averaging the tensor over the group index by index, and equal at every entry to the Molien coefficient of that degree. A symmetric property of rank r is a form of degree r, so Neumann's principle and the invariant ring are the same arithmetic in two notations. The last column is the elastic tensor, which is not fully symmetric — symmetric within each pair of indices and under exchanging the pairs — and its counts are not in the table to its left. A property with its own symmetries needs its own average, and that is why the elastic constants are not read off a degree.

What symmetry decides

The parts a property splits into

A symmetric property of rank r is a polynomial of degree r wearing indices, so the number of components a class permits it is a coefficient of an invariant ring's series. The elastic tensor is not a polynomial in disguise, and its counts are not in that table — which is the most useful thing about it.

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