No CrossRef data available.
Article contents
Atomic Structure of CaSi2/Si Interfaces
Published online by Cambridge University Press: 25 February 2011
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
- Copyright
- Copyright © Materials Research Society 1990
References
REFERENCES
5
Hohenberg, P. and Kohn, W., Phys. Rev.
136, B864 (1964); W. Kohn and L. J. Sham, ibid. 140, A1133 (1965).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
10
Das, G. P., Blöchl, P., Christensen, N. E., and Andersen, O. K., Phys. Rev. Lett.
63, 1168 (1989).Google Scholar