Questions and Answers

0 Like 0 Dislike


Symmetry of p-states changes with the resolution of the mesh

I am running a pyramidal standard structure (no change from defaults, just chose pyramidal shape). In the simulation result the 2 p-type orbitals are aligned with the diagonal of the pyramid. Seems ok with me, though I would have expected them to align with x and y since one of the dimensions on these axes is slightly larger than the other.

When I decrease the lattice spacing to 0.25nm the two p states seem to hybridize and begin to form a ring. When I chose 0.15nm then I see the 2 states align themselves according to the 2 principal axes as I would have expected in the first place.

I find this curious…. any suggestions?

Report abuse

The table below shows the current "market value" of the question and estimated amount of points that you can earn, when the question is closed.

Points Breakdown points Details
* Activity points are calculated based on summing up the weighted number of answers, recommendations and answer votes. Read further details.
Activity* 0
Bonus 127
Total market value 0 total
Asker will earn 0 1/3 of activity points
Asker will pay 127 Reward for best answer assigned by asker
Best answer may earn 0 Up to 2/3 of activity points plus the bonus

1 Responses

  1. 0 Like 0 Dislike

    Prasad Sarangapani

    When you decrease the lattice constant, you are changing the dispersion relation of the material. The dispersion relation will be a cosine like function whose curvature is determined by the lattice constant. Smaller the lattice constant, larger will be the curvature. This will change the eigen states accordingly. 

    Reply Report abuse

    Please login to answer the question.