# Phase of a modulation

### From Online Dictionary of Crystallography

##### Revision as of 14:35, 18 May 2009 by TedJanssen (talk | contribs)

Phase de la modulation (Fr.)

Definition

A modulation (see modulated crystal structure) is a periodic or quasiperiodic, scalar or vector function. In the former case, the phase measures
the progress along one periodic direction. The periodic or quasiperiodic function may be developed
into plane waves.
The *phase(s) of the modulation* is (are) the phase(s) of elementary plane waves which describe the modulation.

Details

A *displacive modulation* may be written as follows. For the *j*th atom in the unit cell **n** the displacement
has *m* components **u**_{njα}, where α=*x,y,z* in three dimensions.
Then for a modulation of finite rank the Fourier module *M*^{*} consists of the reciprocal vectors

[math]{\bf k}~=~\sum_{i=1}^n h_i{{\bf a}_i^*},[/math]

and the displacement is given by

[math]u_{{\bf n}j\alpha}~=~\sum_{{\bf k}\in M^*} \hat{u}_{j\alpha}({\bf k})\exp \left( 2\pi i \sum_m h_m {\bf a}_m^*.({\bf n}+{\bf r}_j)+\phi_{j\alpha}\right),~~~(h_1,\dots,h_n\neq 0,\dots,0).[/math]

For the simplest case with one modulation vector, one polarization direction and one atom per unit cell this becomes

```
[math]{\bf u}_{\bf n}~=~\hat{\bf u} ({\bf k})\exp (2\pi i {\bf k}.{\bf n}+\phi)+c.c..[/math]
```

Here φ is the *phase of the modulation*.
The embedded structure in superspace is

```
[math]({\bf n}+\hat{{\bf u}}({\bf k}) \exp (2\pi i {\bf k}.{\bf n}+\phi +r_I)+c.c,~r_I).[/math]
```

r_{I} is the internal coordinate, which changes the phase of the modulation. (In the literature
the internal coordinate *r*_{I} is sometimes denoted by *t*.)

For the general case, a vector **k** from the Fourier module is the projection of a vector of the
reciprocal lattice in superspace, and this has an external and an internal component:

```
[math]{\bf k}~=~\pi k_s~=~\sum_{i=1}^n h_i ({\bf a}_{Ei}^*,~{\bf a}_{Ii}^*).[/math]
```

Then the embedding has components [math] \left( {\bf n}_{j\alpha}+{\bf r}_{j\alpha}+\sum_{{\bf k}\in M^*} \hat{\rho}_{j\alpha}({\bf k})\exp \left[ 2\pi i \sum_m h_m {\bf a}_m^*.({\bf n}+{\bf r}_j)+\phi_{j\alpha}+\sum_m h_m{\bf a}_{Im}^*.{\bf r}_{I}\right],~~{\rm r}_{I}\right)[/math]

Each plane wave for the modulation has a phase φ_{jα} which is changed by changing the internal component *r*_{I}, an *$n-m*= *d*-dimensional vector in internal space.

For an occupation modulation, the situation is quite similar, but simpler because the occupation function is a scalar. For the simplest case one has

```
[math]p({\bf n})~=~\hat{p} ({\bf k})\exp (2\pi i {\bf k}.{\bf n}+\phi)+ c.c.[/math]
```

The embedding is the function

[math]p({\bf n}, r_I)~=~\hat{\rho}({\bf k}) \exp (2\pi i {\bf k}.{\bf n}+\phi +r_I)+c.c. [/math]

In the general case

```
[math]p({\bf n})_{j}~=~\sum_{{\bf k}\in M^*} \hat{p}_{j}({\bf k})\exp \left( 2\pi i \sum_m h_m {\bf a}_m^*.({\bf n}+{\bf r}_j)+\phi_{j}\right),~~~(h_1,\dots,h_n\neq 0,\dots,0).[/math]
```

and the embedding is

```
[math]p({\bf n},{\bf r}_I)_{j}~=~\sum_{{\bf k}\in M^*} \hat{p}_{j}({\bf k})\exp \left[ 2\pi i \sum_m h_m {\bf a}_m^*.({\bf n}+{\bf r}_j)+\phi_{j}+\sum_m h_m{\bf a}_{Im}^*.{\bf r}_{I}\right].[/math]
```

By a change of the internal coordinate *r*_{I} the phases φ_{j} of the modulation functions change.

See also: Modulation function, incommensurate modulated crystal structure.