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So let us discuss the band structure of graphene, so these words, band structure may sound a bit cryptic

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to you.

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And for this reason, I will start this section with discussing a bit.

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Why do we have band structures and what our band structures?

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So first of all, as in almost every notebook, we are going to import the nonpaying module and also

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the iPod lip module.

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And since I will create and show you several figures here, I will also increase the figure size and

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this notebook by writing down this command.

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So as I said, I want to start with a simple example that explains to you why we have band structures

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and what band structures actually are.

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And this is the model of free electrons, which then leads to the quasi free electrons in a periodic

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crystal.

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So free electrons, you probably know?

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I think so.

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If you have just an electron in vacuum, for example, you can describe its energy by the kinetic energy,

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which is the momentum p squared over two times the mass.

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This is basically the same as the kinetic energy, which is am over two times the velocity squared.

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So what we can then do is we can express the momentum p by h bar times the wave factor K.

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So this is at this point, just some quantity that we have introduced.

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So if we write that E is equal to a small square of a 2m times square, then this is actually also the

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correct solution of the stationary shooting equation.

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If we do not consider any potential.

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So you probably know this energy here from classical physics.

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So as I said, just particles, just electrons in the vacuum, for example.

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But it turns out this is also the correct solution in quantum mechanics.

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So here you see the shooting equation, and if we do not consider any potential, it is pretty simple.

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It's just this one here.

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So you have a pretty.

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Then you have two second derivative of the wave function.

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You have the energy and you have to wave function again.

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And what you tried to do now in quantum mechanics is you try to solve this equation, which means you're

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trying to determine at the same time the wave function 5X and also the energy, which will be a number.

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And it turns out that this solution here is correct.

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It solves this Schrodinger equation if the wave function is a plane wave.

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So it's something like a constant times the exponential function with K x as the exponent, so we can

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check if this is really true.

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So just take this function here.

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Put it in here.

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So the second derivative of exponential function to the power i.e. K X is the function itself times

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the the exponent here.

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So we have to calculate the inner derivative, so basically the derivative of the exponent.

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And since it's the second derivative, we have to do it twice.

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So what we get is I k and both of them squared, so I squared is minus one and k squared is just case

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quiet.

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So we get for the second derivative minus k squared times the function itself.

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So what we have now is minus h bar squared over two m times, K squared times and other minus one from

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the ice squared.

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So we have H Bar Square over two and Times Square five is equal to ify.

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And this is why the only solution for E can then be exactly the prefecture's h by square of a two m

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times square.

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So you see that our classical solutions, our observations for electrons are also fulfilled and reproduced

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in quantum mechanics.

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So basically, what this tells us is that the SweeTango equation works just fine and that the quantum

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mechanics can re establish the results from classical physics.

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But now let's finally get to our example.

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So how do we get banned structures or why do we need band structures at all?

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Well, to be honest, it's not really that easy to see and not really that easy to explain.

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But the reason why these man structures occur is that we have now not a vacuum.

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We do not have free electrons, but we have electrons that live in the periodic potential.

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So we are considering here a solid or a periodic crystal.

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For example, take a piece of iron.

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You have.

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The iron atoms and the form of periodic letters and of course, the electrons, which are in the letters,

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they will feel a certain interaction with the iron atoms.

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So it turns out that in order to describe this, it's not that important to know exactly what the potential

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looks like.

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It's more important to just know the periodicity.

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And of course, the periodicity of the letters is the same as for what was already période does.

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A T of the potential V is the same as the periodic periodicity of the crystal itself.

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So here in this example, I want to do it as simple as possible, so I went to one dimensions.

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So what we can say is.

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Or Crystal has a certain lattice constant.

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So basically the distance between two atoms, which I call a.

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And so the potential will have the same value at each of these positions x plus end times a wire and

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is just some integer number.

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That's pretty clear whenever the electron is directly at the position of an atom.

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Then it will have the same potential no matter at which atom it is, because all atoms are the same.

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And of course, if we include not as potential in treating equation, it will look a bit different.

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And also, this will, of course, change the way functions PHI.

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It will change the energies.

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And this is what we are going to discuss next.

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So corresponding to my explanation, I will create now a figure.

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And of course, I could have created this figure in advance.

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But I think it's a nice exercise to which we can do together to practice on how to create figures.

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So what we're trying to do here is we are trying to generate a crystal.

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So basically just some dots that represent atoms.

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And then we are going to plot the potential V above or in the same plot.

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You could say.

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So the first thing that I'm going to do is I'm going to generate an X-ray.

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So these will be our values on the x axis.

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And this corresponds to the values of our coordinate x that enters the potential, for example.

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And as we do, it's most often for these plots.

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We will be generated by writing and pitot and then space.

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And now we have to decide which range we want to use.

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And of course, I tried this already before, and I think if we go, if we want to plot three atoms.

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So basically going from minus three to plus three, it looks good if we have a bit of a margin here.

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So I go from minus three point five to plus three point five.

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And we take one hundred and one points in between.

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So that's the function will then look smooth.

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So now we have our X-ray and what we can do next is we can just plot the the atom positions and we can

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do this by writing, Please don't get her.

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And then we just write.

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Let me do it like this, and we just write.

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Our MP darts in space, so we create a new land space and it goes from minus three to three.

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We have seven points, so we have basically here a list starting from minus three and then minus two

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minus one zero one two three.

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And then for the Y coordinates, I say the microphone should just be zero.

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So most easy would be to just right and zeros and then the number of points that we want to have.

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And you see, we have here our chain of atoms and we have plotted seven of these atoms.

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So now we can use our X-ray to plot on top of the potential.

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So I will write peeled dot plots.

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And now we wrote X Ray, and we plot to potential.

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Of course, we don't know what the potential looks like exactly, but here I want to just use a function

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which gets to periodicity, right?

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So I write x ray and then we multiply by two point.

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So I think this should work.

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Yes.

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So you see now, OK, it's a bit choppy, actually.

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Some maybe increase the number here.

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Yeah, it looks much better.

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So you see we have a cosine function and the potential at the position of these atoms is always at the

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minimum.

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So it would be good for the electron to be positioned right at the atom position and then in between,

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the potential is positive.

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So this makes sense.

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And also it's of course, reasonable that we have this periodicity.

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So now this plot looks a bit ugly.

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So let me try to improve a bit the visuals here.

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So we did this already several times, so I will just write and try to talk a bit while I do this.

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So first of all, we must create a figure and then add a subplot because what I want to do is I want

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to change the aspect ratio.

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And apparently this is only possible if we create such a figure with a subplot.

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So once again, this one means we have a grid of one time small plots and this is the first plot.

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So, yeah, it's a bit useless because we only are going to use one plot.

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So I think this is a bit tedious about Python two always having to write this just to set the aspect

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ratio.

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But it is what it is.

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And now we can finally write, said aspect ratio.

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And you see how it looks.

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I think it looks now much better.

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And not the only thing that I'm going to do is I'm going to write X label, which is the position which

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is X, and the unit here is eight.

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So we are plotting multiples of eight, which is two letters constant, and the white label is just

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a potential three.

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And I think this is a really nice figure.

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I mean, it's still pretty simplistic, but it allows us to understand what I explained before.

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So we have no our potential v of X, which fulfills this condition.

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It has the same value no matter which position we look at if we shift the position by multiples of the

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letters constant.

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For example, we are here, we are shifting by two letters constants than we are here, and it's the

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same value.

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All right.

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So now we must explore how do the wave functions and especially how do the ion energies change?

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So the way functions, I can tell you, they've become periodic block functions, so I will not go into

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the details here.

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But it turns out that these functions are, of course, also periodic in space, which I think is quite

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clear.

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If the potential is periodic, then the wave function is also periodic, but they are also periodic

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in K.

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So here we have the solution of plane waves e to the power ICAC's.

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And so what happens here is we get another factor here, which is some function that's periodic in X

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and in K. So the only thing that we care about is the energies, and I will show you how this changes.

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So to get an idea on what the ion energies look like is we could just say, OK, we don't really care

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so much about the actual potential here.

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We just care about the periodicity and we take our free electrons which have this energy and position

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this parabola at every position of the atoms.

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And we know that we have this periodicity in X and K.

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So this means we can also do the same thing in K.

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So yeah, sounds a bit difficult, but here I'm going to show you what's going to happen.

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So first of all, we are going to create and carry so some number of cape points, which is again a

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linear space.

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So remember, once again, the key value basically determines the momentum of the electrons because

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p is equal to each bar.

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Time is key.

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So here we could start, for example, from PI and go to point sorry, like this.

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And then we generate an energy ari, which is one half times.

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Or actually it is H Bach Square over two m Times Square.

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But for simplicity, here I will use H Bar and both of them will be equal.

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All to one.

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So this means we just have one half times square.

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So Kerry Square, and now we can plot this is, of course, really easy.

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We just write guilty to the plot and we write Kerry come up and are great.

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So this is our parabola.

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So now we can, of course, gift the axis some label.

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So I copy this and I write this here the way factor, which is proportional to the momentum of the electrons

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in units of one over, actually, but it's not so important.

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And then we have on the y axis the energy.

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And now what happens is I said it was already that the energy will be also periodic in key space.

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So here on this axis, we have the key factor on the value of Kate and the energy will be periodic and.

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And it will be periodic at the unit of two PI over eight.

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So this means when we shift this or when we go to PT. one minus two PI, we will see the same parabola.

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So this is what I'm going to do now.

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First of all, let me increase here the range for which we are plotting, and now I'm going to add more

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of these parabolas.

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But first of all, let me change that star to black and then we can just copy this paste and just right

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here, plus two times pipe.

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And you see, now we have a second parabola shifted by two pi over eight.

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And this happens, of course, for all multiples of two PI.

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So of course, I cannot do all of them here, but let me just do a few.

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So minus two pi and we do the same thing for four PI.

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Do the same thing for six pie, and I'd say, let's also do it for eight pie and we have quite a few

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parabolas.

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So you see, of course, here I would have I would need to have more parabolas here, but you can see

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pretty nicely what's happening here.

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So we have all of these parabolas which are shifted by K, which basically is due to the periodicity

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of the letters.

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So every atom position we get, we have an electron.

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And this means and in case bays, we have these parabolas, which are shifted by multiples of two pi

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over eight.

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So no, I told you that this party is not really reasonable because we missed the parabola instead of

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further to the left and to the right.

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So I would say, let's zoom in here in this range and we can do this by using the commands plus thoughts.

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Excellent.

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And we will limit this to minus.

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I can just copy here minus one point five PI and we're going to 1.5 Pi and the and the energy I will

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also limit and I will go from zero to sixty five.

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So you see, now the band structure looks much better or yeah, I don't know, it looks better, but

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at least we have now this.

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Yeah, we do not have this artifact of the left and the right.

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Maybe for the moment, let me increased as a bit.

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And here you can nicely see that we really have some periodicity.

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So the band structure is still periodic with respect to two pi over.

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So here, here and here it's periodic.

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So basically, this means it is sufficient to just look at the band structure in this range here from

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minus PI over eight to plus PI over eight.

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And to visualize this, let me just add a few lines here so we can do this by writing minus and P Pi

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to minus and P Pi.

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This is the change of the X coordinate, which doesn't change at all, and the line goes from minus

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f sorry from zero to sixty five.

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And I will plot this graph.

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So you see, we have now this line.

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Let's add another one

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four plus point.

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And let's change the plot range to 1.5.

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So here we are.

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This is now the cell, or we call this in physics, the burial zone.

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But it's not so important what we call it.

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But this is like some characteristic range in K. that is able to describe all of the electrons.

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So we have now this relation of free electrons that are in a periodic lattice and we have this relation

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of the energy with respect to K, which is once again proportional to the momentum.

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So so far, they are still free electrons.

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They are still a quadratic their energy.

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It still depends quadratic on the momentum, quadratic on the velocity.

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So, yeah, nothing really new here.

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But the thing is the potential does not only provide the periodicity, but it also provides some perturbation.

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So you see for the tweeting equation we have included here does value V and of course, it will do something

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to the energies.

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And this is a bit hard to understand without me having to talk for an hour, which I don't want.

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So I'm going to tell you what's going to happen.

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So the potential break some symmetry in the system.

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And whenever this happens in a physical system, the general is degeneracy will split up.

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So this means all of these points were two bands across the bands will actually split up.

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I'm going to show you what this means.

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So I have prepared this already in advance.

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So let me just copy here a few lines of code that you can also write down if you want.

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And let me run this, so I'm adding here for more functions.

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And you see, these are these RET functions here.

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So this is what is going to happen when you consider now the actual potential.

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So of course, this may not be the absolute correct solution, but it describes qualitatively what is

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going to happen.

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So these crossings here, they will split up due to due to the potential.

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And so the initially quadratic band dispersions become more something like cosine functions.

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And also, what you can see is that now the bands are the parabolas do not go from to not go from zero

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to infinity.

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But we have really some well-defined bands here.

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So these red bands, they just oscillate in some range and between the bands, we even have band gaps

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where there are no states anymore.

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So this means due to this periodicity and due to this potential, the relation of energy to the momentum

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has changed drastically.

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And these curves that we see here.

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So maybe let me for a moment copy.

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So a common piece so that we don't see them anymore.

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So this year is called a band structure, and it is really important for describing materials.

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And it allows us to determine if a material is, for example, a metal or an insulator.

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And it's really, really different for different materials.

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And in the following, we are going to consider graphene and we will calculate the actual band structure

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of graphene.

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And I think it's really a very interesting topic.

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So to close the section, let me restore the initial parabolas so that you have this nice figure in

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your notebook.

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And yeah, I wrote it down here as a main effect of the potential of the band crossing split up.

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But still, it's very important to realize that the periodicity has to be conserved, so it's still

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periodic with respect to to pay your way.

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So for here and here, the band structure is exactly the same.

