Forked from wmedlar/Tight-Binding Calculation of the Band Structure of Silicon.ipynb
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May 3, 2016 04:27
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The band structure of Silicon is calculated using the empirical tight-binding method implemented in the Python programming language. Only interactions between first nearest neighbors are taken into account. The energy splittings for Silicon at symmetry points appear to be somewhat accurate to accepted values, although second neighbors will have …
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Actually there is a typos in D. J. Chad and M. L. Cohen's original paper. It seems that you directly copy the formula from there. In my derivation, the (0x,1z) matrix element should be Vxyg3, the (0z,1x) element should be Vxyg3, the (0z,1y) element should be Vxy*g2. The (1z,0x), (1x,0z), and (1y,0z) elements should also be altered correspondingly.