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when we use the nearly free electron approximations for electrons in a solid and get them as plane waves the energy becomes $E=\frac{\hbar^2k^2}{2m}$, which gives us a parabola. but when we see the band structure obtained from this model, there are several energies for one $k$.

enter image description here

what does that mean? how can we justify this as there is nothing in the $E(k)$ equation (parabola)?

I changed the photo and explained the question on it...

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  • $\begingroup$ better to say, I don't understand the physics behind this: there is one k and different energies for it! what does it refer to?!! is there any degeneracy? if yes, how and why there should be such degeneracy?! doesn't different energies mean different momentum?! so why different energies have the same momentum (or the same k vector)?! as we have p=hk $\endgroup$
    – P.A.M
    Commented Oct 19, 2015 at 17:39
  • $\begingroup$ The periodic potential breaks any degeneracy. The figure you show is a little misleading, because it shows what the dispersion would be for a periodic potential with zero interaction, which, of course, you can't have. You might think of it as the dispersion of a periodic potential whose strength approaches zero. In a real periodic potential, the degeneracies are broken. $\endgroup$
    – garyp
    Commented Oct 19, 2015 at 18:16
  • $\begingroup$ $p=hk$ has to be understood within context. One way of thinking of it is momentum is what's conserved. In a crystal, it's not $mv$ that's conserved, but rather $k$. So we multiply $k$ by $h$ and call it $p$. Naming it "momentum" is perhaps confusing. Many authors call it crystal momentum to distinguish it from $mv$. $\endgroup$
    – garyp
    Commented Oct 19, 2015 at 18:19
  • $\begingroup$ @garyp that's not correct, the difference between crystal momentum and ordinary monsoon is not the factor of $\hbar$, it is the fact that crystal momentum is conserved only modulo a reciprocal lattice vector. $\endgroup$
    – KF Gauss
    Commented Apr 17, 2021 at 8:50

4 Answers 4

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Your picture is correct, you have many different energies for electrons with the same quantum number $k$ (the crystal momentum). The reason for this behavior is the following: unlike the free electron case, electrons in a lattice require an additional quantum number to specify the state of an electron. This additional quantum number is the band index $n$. This band index is just a label for the periodic part of the Bloch wavefunction $u_n(x)$ of $\psi(x)=u_n(x)e^{ikx}$, where $u_n(x)$ is a function with the same periodicity as the lattice.

For example, one can sometimes label the bands by the atom/orbital that gives rise to it (e.g. Fe-$3d$ or Li-$2s$).

We can also understand this situation by appealing to an analogy with the Hydrogen atom. Think about the energy spectrum of Hydrogen as a function of angular momentum $l$. There, you have infinitely many states each with different energies for a single value of angular momentum $l$. But, is this actually a problem? No, it just means that we need more quantum numbers to specify a particular state in addition to $l$. In the Hydrogen case, what we need to consider is the principle quantum number $n$ which dictates the radial part of the wavefunction.

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Most of the confusion this chart (v1) generates comes from the choice of the $x$-axis, which is puzzled togeter from lines connecting different high symmetry points in the (first) Brillouin zone.

The free dispersion parabola is "folded" back into the first Brillioun zone (as points separated by reciprocal lattice vectors can be identified – the crystal momentum is only conserved up to inverse lattice vectors). This is especially easy to understand in the 1d case. (Just draw a parabola, the first Brillouin zone and shift back the parts of the parabola outside of the first Brillouin zone).

The low slope parts in the higher bands are due to the fact, that there the shifted back parabola is not necessarily shifted in such a way, that the lines chosen follow the direction of the highest slope.

In a real metal the first thing that happens is that the degeneracy at the high symmetry points is lifted (due to the lattice periodic potential due to the ions).


The new image does not correspond to $E = \hbar^2k^2/2m$ (but to the situation with non-vanishing a periodic potential) and does therefore not properly illustrate the question. But still, the point is, that crystals break translation symmetry to a discrete group of lattice translations! Therefore, in an infinite crystal the conserved quantity is not momentum (which is a quantity conserved due to the continuous translation invariance of a theory) but quasi-momentum, which is only conserved up to multiples of inverse lattice vectors. So the two vectors $\vec k$ and $\vec k + \vec G$ (with a inverse lattice vector $\vec G$ can be said to be "coordinates" for the same point in momentum space. In other words, the momentum space of a crystal is, topologically speaking, a $n$-torus. Therefore, we can "fold back" the free electron dispersion to the first Brillouin zone, the new states are then labelled by a "band index" $\nu$ and a vector from the first Brillouin zone $\vec k$, so there are multiple possible energies at each point of the first Brillouin zone! That is the possible energies at point $\vec k$ in the first Brillouin zone are the energies $E_{\vec k + \vec G}$ (for all $\vec G$ from the inverse lattice), because these different $\vec k$ are just coordinates for the same point in momentum space! So the bands arise (more than one energy at each point), because by breaking the continuous translation symmetry, the momentum space is effectively reduces to the first Brillouin zone in the described fashion.

Side note: The 1d case I mention above can be found in probably any introduction to solid state physics. Another useful keyword for finding more about this is Bloch theorem.

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An electron having a momentum $k$ in a solid means that its wave function is given by $$ \psi(x) = u_k(x) {\rm e}^{i k x} $$ where $u_k(x)$ is some periodic function with period $a$. The exact form of $u_k(x)$ is given by the Schrödinger equation $$ -\frac{\hbar^2}{2m}\psi''(x) + V(x)\psi(x) = E\psi(x)$$ with periodic boundary conditions $$ \psi(a) = \psi(0), \qquad \psi'(a) = \psi'(0)$$ Even if there is no potential, ($V(x) = 0$, the electrons were truly free), the Schrödinger equation gives us many solutions for any given $k$: $$u_{k,n}(x) = {\rm e}^{i \frac{2\pi n}{a}x}, \qquad n\in\mathbb Z$$ with the corresponding energies being $$E_{k,n} = \frac{\hbar^2}{2m}\left(k+\frac{2\pi n}{a}\right)^2, \qquad n\in\mathbb Z$$ Usually instead of being seen as different solutions for the same $k$, the additional solutions are interpreted as solutions for a different $k'=k+\frac{2\pi n}{a}$ by allowing $|k'|>\frac{\pi}{a}$. However, if you plot different $E_{n,k}$ on one graph for $|k|<\frac{\pi}{a}$, you'll see a familiar band structure.

If the potential is non trivial, we still have a sequence of functions $u_{k,n}$ and sequence of energies $E_{k,n}$, and they are what creates the band structure, but they no longer have such simple form, which is why they cannot be clearly identified as the solutions for $k'=k+\frac{2\pi n}{a}$. However, if you prolong the graph of a band structure periodically, you can note that for small potential the different bands will together form something approximating a series of parabolas - this is a relic of the free case, where the parabolas are exact.

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The key word is "nearly".

The electrons are not completely free, so their dispersion relationship is not necessarily parabolic. Furthermore, the potential is periodic. This results in the odd fact that different values of $k$ label exactly the same wave vector.

This answer provides the details, although for a different question.

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  • $\begingroup$ It looks like you have totally misunderstood the question, at least that's the impression I get. It doesn't matter an iota whether you consider the free electron model or the nearly free electron model, in that in both cases one still gets the same feature described by the asker, namely that E(k) yields several values for a single value of k. $\endgroup$ Commented Jul 9, 2019 at 12:06
  • $\begingroup$ @thermomagneticcondensedboson Perhaps I said too much in too few words. I first address the OP's concern about the fact that the dispersion relation is not parabolic. Then I say "different values of 𝑘 label exactly the same wave vector", trying to explain why the same wave vector can have multiple values for energy. Same wave vector, but different $k$. Finally, instead of reposting an earlier post made that has a lot more detail, I pointed to it. $\endgroup$
    – garyp
    Commented Jul 9, 2019 at 12:31

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