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I’m currently studying for an exam concerning Low Dimensional Systems. The professor asked at the exam this question: why energy bands are flat at the edges? I was not present at the exam session, so I don’t know the specific context of the background, but I believe it was talking about the nearly free electron model and the bands resulting after the opening of the gap. Could you help me? I know that the answer involves periodicity and standing waves, but I don’t know much more. Thanks in advance!

EDIT: to add more context, I’m in the situation where I’m applying the nearly free electron model and I want to study the energy of two degenerate states satisfying the von Laue condition (k = k’+K), where k and k’ are two points of the reciprocal lattice and K is a vector belonging to the reciprocal lattice. The resulting wavefunction is the sum of two stationary waves (a sine and a cosine), but I don’t know how this result leads to the flat edges of the band at the edges of the First Brillouin Zone.

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  • $\begingroup$ Please clarify your specific problem or provide additional details to highlight exactly what you need. As it's currently written, it's hard to tell exactly what you're asking. $\endgroup$
    – Community Bot
    Commented Jun 21, 2022 at 21:47
  • $\begingroup$ If you follow the unidimensional KP model, the E x k graph shows that edge flattening. It is a consequence of the potential for the electron be taken as approximately constant over the lattice, except very close the nuclei. $\endgroup$ Commented Jun 21, 2022 at 23:16

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This is due to Bragg reflection at the zone boundary. I'll stick to a 1D treatment for simplicity in my answer

We know that the potential is periodic, i.e.

\begin{equation} V(x) = V(x + a) \end{equation}

resulting in a periodic solution for the wavefunction via the Bloch theorem

\begin{equation} \psi_{n,k}(x) = e^{ikx}u_{n,k}(x) \end{equation}

for $ -\pi/a < k < \pi/a$.

The Bragg condition is $\boldsymbol k ^{\prime} = \boldsymbol k + \boldsymbol G$ where $\boldsymbol G$ is a lattice vector. We find in our 1D Brillouin zone that this is satisfied by the pair of momenta $\pm \pi/a$, therefore a wave travelling right will be reflected left (and vice-versa) due to the Bragg condition. Rephrased, the eigenstates at $k = \pm \pi/a$ will couple

\begin{equation} \begin{split} \phi_{\pm} &= \psi_{\pi/a} \pm \psi_{-\pi/a} \\ &\propto e^{i\pi x/a} \pm e^{-i\pi x/a} \end{split} \end{equation}

resulting in standing waves $\phi_{+} \propto \cos{\pi x/a}$ and $\phi_{-} \propto \sin{\pi x/a}$.

Now, why does this imply that the energy dispersion should be flat near the zone boundaries, i.e. why does $|\frac{\partial E_{n,k}}{\partial k}|_{k=\pm \pi/a} = 0$? Well the solutions at the BZ boundary do not depend on $k$, therefore the first derivative is $0$ and the dispersion goes flat.

A slightly more hand wavey explanation is that $v_{g} = \frac{1}{\hbar}\frac{\partial E_{n,k}}{\partial k}$ where $v_{g}$ is the group velocity. A standing wave is necessarily not a travelling wave and therefore has $v_{g} = 0$ meaning that the dispersion is flat at those points.

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    $\begingroup$ This captures the nontrivial physics well. On the other hand, it's important to emphasize that the choice of how to cut up quasimomentum space into Brillouin zones is ultimately arbitrary, and the physics will work out equally well if (in this example) the 1BZ is chosen as $[-\pi/a,\pi/a]$ or as $[0,2\pi/a]$. This means that "the edge of the 1BZ" is not a well-defined concept. But, of course, in the context of Bragg reflection, there is a natural choice in putting the edge of the BZ at the flat spots where the Bragg reflection happens (i.e. where the nontrivial physics is). $\endgroup$ Commented Jun 22, 2022 at 10:55

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