Tight-binding Hamiltonians for Carbon and Silicon1
نویسنده
چکیده
We demonstrate that our tight-binding method { which is based on tting the energy bands and the total energy of rst-principles calculations as a function of volume { can be easily extended to accurately describe carbon and silicon. We present equations of state that give the correct energy ordering between structures. We also show that quantities that were not tted, such as elastic constants and the band structure of C 60 , can be reliably obtained from our scheme.
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