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Tight-Binding Hamiltonians for Carbon and Silicon

Published online by Cambridge University Press:  10 February 2011

D. A. Papaconstantopoulos,
M. J. Mehl,
S. C. Erwin and
M. R. Pederson
D. A. Papaconstantopoulos
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington DC 20375–5000
M. J. Mehl
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington DC 20375–5000
S. C. Erwin
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington DC 20375–5000
M. R. Pederson
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Washington DC 20375–5000
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Abstract

We demonstrate that our tight-binding method - which is based on fitting the energy bands and the total energy of first-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 fitted, such as elastic constants and the band structure of C60, can be reliably obtained from our scheme.

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References

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