Calculating Phonon Dispersion: Solutions for Small Ka Values

Ka}{2}\right)^2\left( \frac{1}{M_1}+\frac{1}{M_2} \right)^{-2}\right]^{1/2} $$that is about the simplest way to expand it (if you really want to expand it, in fact I think it is simpler to expand the full thing, since it is not that complex, and then take the square root... :shy:).
  • #1
Lindsayyyy
219
0
Hi everyone

Homework Statement



The frequence for phonons between two atoms with mass M1 and M2 is given by:

[tex] \Omega^2 = C (\frac{1}{M_1} + \frac {1} {M_2}) \pm C*[(\frac{1}{M_1} + \frac {1} {M_2})^2 - \frac {4} {M_1 M_2} sin^2(\frac {Ka}{2})]^{\frac 1 2}[/tex]

Show that for Ka <<1 the solutions are:

[tex] \Omega^2= 2C(\frac{1}{M_1} + \frac {1} {M_2}) [/tex]

and
[tex] \Omega^2= \frac {C}{2(M_1 +M_2)} (Ka)^2[/tex]

Homework Equations



-

The Attempt at a Solution



I tried to approximate sin^2(ka/2) as (ka/2)^2 but that didn't work. I have troubles finding the second solution. If I do it this way it works for the first solution but I don't know how I can get the factor (Ka)^2 in the second solution.
Thanks for your help
 
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  • #2
I tried to approximate sin^2(ka/2) as (ka/2)^2 but that didn't work.
Where did it stop working?
For the first solution, you used "+" at the ± sign. How do you get the second solution?

You could try a Taylor approximation for the square root.
 
  • #3
Thanks for your help

When I approximate it I get to:

[tex] \Omega^2 = C (\frac{1}{M_1} + \frac {1} {M_2}) \pm C*[(\frac{1}{M_1} + \frac {1} {M_2})^2 - \frac {4} {M_1 M_2} (\frac {Ka}{2})^2]^{\frac 1 2}[/tex]

I thought I can say if Ka <<1 the last term disappears but as you can see I only get the first solution when I add the remaining terms.

I tried doing Taylor approximatin writing sin^2 as 0,5*(1-cos(2x)) and stumbled upon the same problem :(
 
  • #4
Well if you neglect Ka/2 completely, the second solution is zero.
The approximation sin(x)=x is okay, but the square root needs a taylor approximation (or similar methods) to account for the Ka-expression.
 
  • #5
Ok I'll try tomorrow again. It's late over here and if I have trouble doing so. I will post here again.
Just one more thing: When I do Taylor approxmation here my variable is K (because task said if K*a <<1)and the point where I approximate is zero. Is that correct?

thanks for your help
 
  • #6
I would treat Ka as single variable (they are not used individually) and use 0 as point of the approximation.
 
  • #7
Thank you for your help

When I do it I have the following:

[tex] sin^2(\frac {Ka}{2}) \approx sin^2(0) + sin(\frac {Ka}{2}) cos (\frac {Ka}{2}) (Ka-0) + [\frac {cos(\frac {Ka}{2})}{2} cos(\frac {Ka}{2}) -\frac {sin^2(\frac {Ka}{2})}{2} (Ka-0)^2+...[/tex]

first two terms become zero, as well as the last sin^2,so finally:

[tex] sin^2 \approx \frac {1}{2} (Ka)^2[/tex]

Is that correct? If so, the next problem came up. I have a squareroot which I don't know how to ease up a bit. Looks to me like I could do something with binomial formula but the (ka)^2 doesn't let me do it that easy.
 
  • #8
Actually as far as I see, it was good to approximate
$$ \sin x\sim x\quad\to\quad \sin^2 \left( \frac{Ka}{2} \right)\sim \left( \frac{Ka}{2} \right)^2$$
Once you do so, you have to cast the square root (collecting the first term) to be in the form
$$ \sqrt{1-x}$$
Where ##x## will be something like ##\frac{(Ka)^2}{M_1 M_2}\left( \frac{1}{M_1}+\frac{1}{M_2} \right)^{-2}##.
Then you can expand also the square root (##\sqrt{1-x}\sim1-\frac{1}{2}x##) and the trick is done. Taking the upper sign, you can disregard ##(Ka)^2## as it is higher order, while in the second sign, it is the only term remaining and you are then obliged to keep it. According to my calculations, they come out the same as they should in your post :smile:
 
  • #9
Thank, I just flew over your reply and I'll try it later, have to do some chemistry stuff first.
Also while you wrote your approximation down I realized that I did a mistake in my previus post. I forgot the 2! in my Taylor polynom which leads me to the same approximation you said.
 
  • #10
Right... indeed it sounded strange to me that there was such difference, in principle both approximations should be the same (at first order at least). Anyway it is nothing difficult, just boring calculations :wink:
Have fun anyway
 
  • #11
Ok I tried it now, but I have problems unterstanding how to get to the squareroot(1-x). How do I know I have to get there? And I don't understand how to get there finally.

Thanks for your help

edit: It's not clear for me how you get your x in your post. I can exclude (ka)^2/M1M2 but that doesn't seem to help :eek:

edit2: ah nvm I got this now, but I still don't understand how I know that I have to get to the square root. Is that just about experience or is that plain logical :P? (because for me it isn't :( )
 
Last edited:
  • #12
Lindsayyyy said:
edit2: ah nvm I got this now, but I still don't understand how I know that I have to get to the square root. Is that just about experience or is that plain logical :P? (because for me it isn't :( )

Mainly the point is that, as you can't take out the ##(Ka)^2## from the root, you need to expand also that one... and the expansion is easy when you have ##\sqrt{1\pm x}## with ##x\ll 1##. The expansion of course is just another Taylor expansion. Anyway this one you should find tabulated somewhere, perhaps as
$$ (1\pm x)^\alpha\qquad\text{for }x\ll 1 $$
Simply use the form they give you with ##\alpha=\frac{1}{2}##.

As for the logical step, well, being the argument small you will want to expand to simplify the expression (polynomials are ALWAYS easier than strange functions), of course taking in account that you are doing an approximation, so you have to keep in mind that it is not precise. Anyway if you decide that expanding is good enough for you, because (as in this case) the error you do in expanding is compensated by the fact that calculations are much simpler, then do it. As for trying to get that very form, well this is just for the sake of simplicity. Experience teaches in this case, we always do so... :wink:

p.s. you don't have to GET to the square root, you already have it, and as you can't take it out trivially, you try to find a form for the argument that is suitable to be expanded in a kind way :smile:
 
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  • #13
Ok thank you. I think I understand it a bit better now.
 

1. How do you define phonon dispersion?

Phonon dispersion refers to the relationship between the energy and momentum of a phonon, which is a quanta of lattice vibration in a solid material. It describes how the energy and momentum of phonons change as they travel through the material.

2. What is the significance of calculating phonon dispersion for small ka values?

Small ka values correspond to small momentum and wavelength of phonons, which are important for understanding the behavior of materials at low temperatures and in the quantum regime. Calculating phonon dispersion for small ka values helps us understand the thermal and mechanical properties of materials and can inform the design of new materials.

3. What methods are commonly used to calculate phonon dispersion?

The most common methods to calculate phonon dispersion are density functional theory (DFT) and molecular dynamics (MD) simulations. DFT uses quantum mechanical principles to calculate the energy and forces between atoms, while MD simulates the movement of atoms over time to determine the dynamics of the material.

4. How do you interpret the results of phonon dispersion calculations?

The results of phonon dispersion calculations are typically presented as a graph or plot of energy versus momentum. This shows the allowed energy states for phonons at different momentum values. The slope of the dispersion curve at a specific momentum value is related to the speed of phonons in that direction. The shape of the curve can also provide insight into the anisotropic properties of the material.

5. Can phonon dispersion calculations be used to predict the properties of materials?

Yes, phonon dispersion calculations can be used to predict the thermal, mechanical, and electronic properties of materials. By understanding how phonons behave in different materials, we can gain insight into their thermal conductivity, specific heat capacity, and other properties. This information can be used to guide the development of new materials with desired properties.

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