nanoHUB.org will be intermittently unavailable Saturday, January 3, for scheduled maintenance. All tool sessions will be expired. We apologize for any inconvenience that may occur. close

Support

Support Options

Submit a Support Ticket

 

Questions and Answers

0 Like

Anonymous

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

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.

nanoHUB.org, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.