GULP computes the eigenvector of the Si/Ge layer structure

GULP
1

Dear Professor, I would like to calculate the eigenvector of Si/Ge’s layer structure using tersoff potential. What should I write in dispersion and path? What should I write in the description section of poential?
We sincerely hope to get your reply.
With regards, greetings

The following is the description of the yes function in my gin file
dispersion 1 2
from 0 0 0 to 0.5 0 0.5

species
Si core 0.0
Ge core 0.0

botwobody
Si core Si core 1830.800 471.1800 2.47990 1.7322 2.7 3.0
Ge core Ge core 1769.000 419.2300 2.44510 1.7047 2.8 3.1
botwobody combine
Si core Ge core 1.0 1.00061
boonebody
Si core 0.0 0.00000109990 0.78734 0.78734
Ge core 0.0 0.00000090166 0.75627 0.75627
borepulsive
Si core Si core 3 1.0 1.7322
Ge core Ge core 3 1.0 1.7047
boattractive theta
Si core Si core 3 1.0 1.7322 100390.0 16.2180-0.59826
Ge core Ge core 3 1.0 1.7047 106430.0 15.6520-0.43884

output phon junction.disp

2

If you want the eigenvectors as well as the eigenvalues, then just add the “eigenvectors” keyword.

3

Thank you! But how to build combine potential for Si/Ge junction system?

4

There is a GULP library file that comes with the code called “tersoff” that has potentials for Si & Ge & so you can just use this (either directly or as a model for how to set one up).