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Mahdisadjadi/Tight-Binding Calculation of the Band Structure of Silicon.ipynb

Forked from wmedlar/Tight-Binding Calculation of the Band Structure of Silicon.ipynb
Created 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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@grayjphys
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grayjphys commented Nov 8, 2018 •
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Thank you for posting this code. It has been very helpful in learning to write my own TB code. I noticed a mistake for those who may be using this as well. The value for Vxx in the paper by D. J. Chadi and L. Cohen is 1.71 not 3.17 (=Ep). This leads to a (slightly) more reasonable band gap of about 2.2 eV compared to 3.92 eV. The experimental value is about 1.1 eV for Silicon.

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