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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?

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    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. 

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