Hostname: page-component-78c5997874-fbnjt Total loading time: 0 Render date: 2024-11-10T20:38:57.790Z Has data issue: false hasContentIssue false

Atomic Structure of CaSi2/Si Interfaces

Published online by Cambridge University Press:  25 February 2011

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

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
Copyright
Copyright © Materials Research Society 1990

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

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