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Atomic Structure of CaSi2/Si Interfaces

Published online by Cambridge University Press:  25 February 2011

Chris G. Van De Walle
Chris G. Van De Walle*
Affiliation:
Philips Laboratories, North American Philips Corporation, Briarcliff Manor, NY 10510
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Abstract

The CaSi2/Si interface is studied with state-of-the-art first-principles calculations. Various models for the interfacial structure are examined, in which the Ca atoms at the interface exhibit 5-, 6-, 7-, or 8-fold coordination. The structures with sevenfold coordination (as in bulk CaSi2) have the lowest energy. However, the sixfold- and eightfold-coordinated structures are only ∼0.1 eV higher in energy. Schottky barrier heights are briefly discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 159: Symposium C – Atomic Scale Structure of Interfaces , 1989 , 115
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

1 Morar, J. F. and Wittmer, M., Phys. Rev. B 37, 2618 (1988).Google Scholar
2 Evers, J., J. Solid State Chem. 28, 369 (1979).Google Scholar
3 Walle, C. G. Van de and Martin, R. M., Phys. Rev. B 35, 8154 (1987).Google Scholar
4 Needs, R. J., Phys. Rev. Lett. 58, 53 (1987).Google Scholar
5 Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).Google Scholar
6 Bachelet, G. B., Hamann, D. R., and Schlüter, M., Phys. Rev. B 24, 4199 (1982);Google Scholar
7 Baldereschi, A., Phys. Rev. B 7, 5212 (1973); D. J. Chadi and M. L. Cohen, Phys. Rev. B 8, 5747 (1973); H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).Google Scholar
8 Hellmann, H., Einführung in der Quanten Theorie (Deuticke, Leipzig, 1937), p. 285; R. P. Feynman, Phys. Rev. 56, 340 (1939).Google Scholar
9 Tersoff, J. and Hamann, D. R., Phys. Rev. B. 28, 1168 (1983).Google Scholar
10 Das, G. P., Blöchl, P., Christensen, N. E., and Andersen, O. K., Phys. Rev. Lett. 63, 1168 (1989).Google Scholar