Timeline for Phonon dispersion calculation based on velocity autocorrelation function in reciprocal space?
Current License: CC BY-SA 3.0
10 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| Dec 10, 2013 at 6:02 | comment | added | user35384 | Thank you so much. Your explanation helped me alot. I will calculate the second form of fundamental zone, in my solution I have calculated the first one only. Also I was thinking that the maximum k is (2*pi/a) and I will change it now. About wikipedia method, it depeneds on the first approach (diagonalizing the dynamic matrix) because it depends on the constant forces that can be calculated from the potential function during the Molecular dynamics simulation. Thank you so much again :) | |
| Dec 10, 2013 at 5:54 | vote | accept | user35384 | ||
| Dec 9, 2013 at 18:37 | history | edited | Brian Moths | CC BY-SA 3.0 |
edited body
|
| Dec 9, 2013 at 18:28 | comment | added | Brian Moths | @user35384 see my edit. Have you gotten optical phonons in the simple 1d lattice with two species? Also here is the obligatory wikipedia link to an article about the phonon dispersion relation | |
| Dec 9, 2013 at 18:26 | history | edited | Brian Moths | CC BY-SA 3.0 |
added 3713 characters in body
|
| Dec 9, 2013 at 16:26 | comment | added | user35384 | There are two carbon atoms in the unit cell. The material is one layer of graphene. The complete sheet of graphene used in my simulation is composed of 2508 carbon atoms. | |
| Dec 9, 2013 at 3:43 | comment | added | Brian Moths | how many atoms do you have in your unit cell? | |
| Dec 8, 2013 at 17:44 | comment | added | user35384 | Thank you for your answer. In fact I have applied the method you presented, and after calculating velocity in reciprocal space, I calculate velocity autocorrelation function and then Fourier transforming as you have mentioned.The correlation takes care of longitudinal and transverse differences. This method is giving me only the acoustic phonons and I need also the optical phonons, I dont know how! I am not physicist,I am computer science and need phonon dispersion to validate my simulation, so I try to find any reference explains a code to produce it | |
| Dec 6, 2013 at 20:30 | history | edited | Brian Moths | CC BY-SA 3.0 |
added 1164 characters in body
|
| Dec 6, 2013 at 20:14 | history | answered | Brian Moths | CC BY-SA 3.0 |