Solid-State Physics – Understanding Reciprocal Lattice in 2D

crystalsfourier transformsolid-state-physics

So, I learned that I can create a reciprocal lattice from direct lattice, using the following formulas:

$$b_1=\frac{2\pi (a_2 \times a_3)}{a_1.(a_2\times a_3)}$$
$$b_2=\frac{2\pi (a_3 \times a_1)}{a_1.(a_2\times a_3)}$$
$$b_3=\frac{2\pi (a_1 \times a_2)}{a_1.(a_2\times a_3)}$$

My question is: why should I consider $a_3=z$ when getting the formulas for 2D?

Best Answer

You don't need to. In fact, you can work directly in 2D and solve things explicitly, since the condition for the reciprocal basis that $b_i\cdot a_j = 2\pi\delta_{ij}$ reads in matrix notation $$ \begin{pmatrix} b_{1x} & b_{1y} \\ b_{2x} & b_{2y} \end{pmatrix} \begin{pmatrix} a_{1x} & a_{2x} \\ a_{1y} & a_{2y} \end{pmatrix} = 2\pi \begin{pmatrix} 1 & 0 \\ 0 & 1 \end{pmatrix} , $$ so all you need to do is multiply with the explicit matrix inverse on the right to get $$ \begin{pmatrix} b_{1x} & b_{1y} \\ b_{2x} & b_{2y} \end{pmatrix} = \frac{2\pi}{a_{1x}a_{2y}-a_{1y}a_{2x}} \begin{pmatrix} a_{2y} & -a_{2x} \\ -a_{1y} & a_{1x} \end{pmatrix} , $$ or, transposing this for clarity so that you can read off the matrix equation column-by-column to get the $b_i$, $$ \begin{pmatrix} b_{1x} & b_{2x} \\ b_{1y} & b_{2y} \end{pmatrix} = \frac{2\pi}{a_{1x}a_{2y}-a_{1y}a_{2x}} \begin{pmatrix} a_{2y} & -a_{1y} \\ -a_{2x} & a_{1x} \end{pmatrix} . $$ You can then check by hand that this matches the projection on the $x,y$ plane of the results you get from the 3D formulas by taking the third vector along $z$.


If, on the other hand, you do want to stick to the three-dimensional formalism (which then lets you use the same formulas for both cases) then you need to supplement your basis of the plane with a third vector to make the span three-dimensional. This third vector needs to have a nonzero $z$ component (or it would be linearly dependent on $a_1$ and $a_2$), but you need additional restrictions to specify it uniquely.

These restrictions come from the fact that

  1. you want $b_3\cdot a_1=b_3\cdot a_2=0$, so you want $b_3$ along the $z$ axis, and more importantly,
  2. you want $a_3\cdot b_1=a_3\cdot b_2=0$, where you want $b_1$ and $b_2$ to lie in the $xy$ plane because all your physics is two-dimensional, and this requires $a_3$ to lie along the $z$ axis.

As to the precise magnitude of $a_3$, it is irrelevant ─ it is easy to see that changing $a_3\mapsto \lambda a_3$ by any $\lambda \neq 0$ does not affect in any way the 3D $b_1$ and $b_2$ expressions you quote.