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Ab Initio Calculation of Tight-Binding Parameters

Published online by Cambridge University Press:  10 February 2011

A. K. Mcmahan and
J. E. Klepeis
A. K. Mcmahan
Affiliation:
Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, CA 94551
J. E. Klepeis
Affiliation:
Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, CA 94551
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Abstract

We calculate ab initio values of tight-binding parameters for the /-electron metal Ce and various phases of Si, from local-density functional one-electron Hamiltonian and overlap matrix elements. Our approach allows us to unambiguously test the validity of the common minimal basis and two-center approximations as well as to determine the degree of transferability of both nonorthogonal and orthogonal hopping parameters in the cases considered.

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References

REFERENCES

1. Car, R. and Parrinello, M., Phys. Rev. Lett. 55, 2471 (1985).Google Scholar
2. Galli, G., Selloni, A., and Car, R., Chimia 47, 313 (1993).Google Scholar
3. Colombo, L., Annual Reviews of Computational Physics IV, edited by Stauffer, D. (World Scientific, 1996), p. 147.Google Scholar
4. Goodwin, L., Skinner, A. J., and Pettifor, D. G., Europhys. Lett. 9, 701 (1989).Google Scholar
5. Sawada, S., Vacuum 41, 612 (1990);Google Scholar
Kohyama, M., J. Phys.: Condens. Matter 3, 2193 (1991).Google Scholar
6. Kwon, I., Biswas, R., Wang, C. Z., Ho, K. M., and Soukoulis, C. M., Phys. Rev. B 49, 7242 (1994).Google Scholar
7. Cohen, R. E., Mehl, M. J., and Papaconstantopoulos, D. A., Phys. Rev. B 50, 14694 (1994);Google Scholar
Mehl, M. J., Papaconstantopoulos, D. A, Cohen, R. E., and Sígalas, M. M., in Alloy Modeling and Design, edited by Malcolm Stocks, G. (The Minerals, Metals, and Materials Society, Warrendale, Pennsylvania, 1994), p. 25;Google Scholar
Mehl, M. J., Papaconstantopoulos, D. A., and Cohen, R. E., Int. J. Thermophys. 16, 503 (1995).Google Scholar
8. Mercer, J. L. Jr, and Chou, M. Y., Phys. Rev. B 49, 8506 (1994)Google Scholar
9. Tang, M. S., Wang, C. Z., Chan, C. T., and Ho, K. M., Phys. Rev. B 53, 979 (1996).Google Scholar
10. 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
11. McMahan, A. K. and Klepeis, J. E., Phys. Rev. B 56, 12250 (1997).Google Scholar
12. Methfessel, M., Phys. Rev. B 38, 1537 (1988);Google Scholar
Methfessel, M., Rodriguez, C. O., and Andersen, O. K., Phys. Rev. B 40, 2009 (1989).Google Scholar
13. Slater, J. C and Koster, G. F., Phys. Rev. 94, 1498 (1954).Google Scholar
14. Harrison, W. A., Electronic Structure and the Properties of Solids, (Dover, New York, 1989), p. 479.Google Scholar
15. Rigid band shifts were not taken into account in the discussion of Table IV in [11], and would significantly improve the transferability of the “Table II t's” discussed there.Google Scholar
16. Andersen, O. K., Jepsen, O., and Glötzel, D., in Highlights of Condensed Matter Theory, edited by Bassani, F., Fumi, F., and Tosi, M. P. (North-Holland, Amsterdam, 1985, p. 59;Google Scholar
Skriver, H. L., The LMTO Method (Springer, Berlin, 1984).Google Scholar
17. Duthie, J. C and Pettifor, D. G., Phys. Rev. Lett. 38, 564 (1977).Google Scholar
18. For references and an application of the force theorem, see, e.g., McMahan, A. K. and Moriarty, J. A., Phys. Rev. B 27, 3235 (1983).Google Scholar
19. Löwdin, P. O., J. Chem. Phys. 19, 1396 (1951).Google Scholar
20. The Löwdin expansion has also been discussed by Dorantes-Dávila, J., Vega, A., and Pastor, G. M., Phys. Rev. B 47, 12995 (1993).Google Scholar