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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 491: Symposium R – Tight Binding Approach to Computational Materials Science , 1997 , 221
Copyright
Copyright © Materials Research Society 1998

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References

REFERENCES

1. Menon, M. and Subbaswamy, K. R., Phys. Rev. Lett. 67, 3487 (1991).Google Scholar
2. Tang, M. S., Wang, C. Z., Chan, C. T., and Ho, K. M., Phys. Rev. B 53, 979 (1996).Google Scholar
3. Frauenheim, Th., Weich, F., Köhler, Th., and Uhlmann, S., Phys. Rev. B 52, 11492 (1995).Google Scholar
4. Lenosky, T. J., Kress, J. D., Kwon, I., Voter, A. F., Edwards, B., Richards, D. F., Yang, S., and Adams, J. B., Phys. Rev. B 55, 1528 (1997).Google Scholar
5. Menon, M. and Subbaswamy, K. R., Phys. Rev. B 55, 9231 (1997).Google Scholar
6. Cohen, R. E., Stixrude, L., and Wasserman, E., Phys. Rev. B 56, 8575 (1997).Google Scholar
7. Bernstein, N. and Kaxiras, E., Phys. Rev. B 56, 10488 (1997).Google Scholar
8. McMahan, A. K. and Kiepeis, J. E., Phys. Rev. B 56, 12250 (1997).Google Scholar
9. Porezag, D., Jungnickel, G., Frauenheim, T., Seifert, G., Ayuela A, A., Pederson, M. R., Applied Physics A - Materials Science and Processing 64, 321 (1997).Google Scholar
10. Cohen, R. E., Mehl, M. J., and Papaconstantopoulos, D. A., Phys. Rev. B 50, 14694 (1994).Google Scholar
11. Mehl, M. J. and Papaconstantopoulos, D. A., Phys. Rev. B 54, 4519 (1996).Google Scholar
12. Mehl, M. J. and Papaconstantopoulos, D. A., Europhysics Letters 31, 537 (1996).Google Scholar
13. Yang, S., Mehl, M. J., and Papaconstantopoulos, D. A., Phys. Rev. B, to appear (1997).Google Scholar
14.All of the tight-binding parameters based on Refs. [11]and [13], as well as the parameters used in this paper, are available on the World Wide Web at http://cst-www.nrl.navy.mil/bind/.Google Scholar
15. Andersen, O.K., Phys. Rev. B 12, 3060 (1975).Google Scholar
16. Wei, S. H. and Krakauer, H., Phys. Rev. Lett. 55, 1200 (1985).Google Scholar
17. Pederson, M. R. and Jackson, K. A., Phys. Rev. B 41, 7453 (1990)Google Scholar
18. Pederson, M. R. and Jackson, K. A., Phys. Rev. B 42, 3276 (1990).Google Scholar
19. Pederson, M. R. and Jackson, K. A., Phys. Rev. B 43, 7312 (1991).Google Scholar
20. Harrison, W. A., Electronic Structure and the Properties of Solids, (Dover, New York, 1989).Google Scholar
21. Villars, P. and Calvert, L.D., Pearson's Handbook of Crystallographic Data for Intermetallic Phases, 2nd edition (ASM International, Materials Park, Ohio, 1991), p. 1854.Google Scholar
22. Erwin, S. C. and Pickett, W. E., Science 254, 842 (1991).Google Scholar
23. Satpathy, S., Antropov, V. P., Andersen, O.K., Jepsen, O., Gunnarsson, O., and Liechtenstein, A. I., Phys. Rev. B 46, 1773 (1992).Google Scholar
24. Anderson, H. L., Ed., A Physicist's Desk Reference, The Second Edition of Physics Vade Mecum, (American Institute of Physics, New York, 1989).Google Scholar
25. Mehl, M. J., Phys. Rev. B 47, 2493 (1993).Google Scholar
26. Mehl, M. J., Klein, B. A., and Papaconstantopoulos, D. A., in Intermetallic Compounds: Principles and Applications, Westbrook, J. H. and Fleischer, R. L., eds. (Wiley, London, 1994). Vol. I, Chapter 9.Google Scholar
27. Yin, M. T. and Cohen, M. L., Phys. Rev. B 26, 5668 (1982).Google Scholar