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Semiconductor bandstructure computation

  1. Nov 21, 2011 #1
    1. The problem statement, all variables and given/known data
    To plot the bandstructure of a free electron in silicon using python.

    2. Relevant equations

    We have been told that to do this we must use the 15 lowest magnitude reciprocal lattice vectors (so 2pi/A (0,0,0), (1,1,1), (-1,1,1) etc...). We are then told to setup a matrix with kinetic energy terms along the diagonal given by

    [itex]\frac{h_bar2\left|k + g\right|2}{2*m*e}[/itex]

    where g is the reciprocal lattice vector, k is the wavevector m is the mass of an electron and e is the charge on an electron. For the free electron case all potential terms are set to 0.

    3. The attempt at a solution

    I used python to loop over the k vectors between (0.5,0.5,0.5) to (0,0,0) to (1,0,0) (L to T to X) and plotted the result. I have attached the plotted bandstructure. This seems wrong particularly the convergence around T (k= 0,0,0). However I am quite sure it is not a programming issue as I have checked the program's results by hand. I think rather that I am misunderstanding the instructions or that the method is incorrect can anyone help shed some light on this? Also if anyone could show me an example plot of free electron silicon bandstructure? Thanks in advance

    Attached Files:

  2. jcsd
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