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Theory of Structural and Electronic Properties of Silicon Nitride and Carbon Nitride

Published online by Cambridge University Press:  16 February 2011

Amy Y. Liu  and
Marvin L. Cohen
Amy Y. Liu
Affiliation:
Department of Physics, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
Marvin L. Cohen
Affiliation:
Department of Physics, University of California, and Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720
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Abstract

Using a first principles pseudopotential total energy approach with a localized basis for the electronic wave functions, we have investigated the structural and bonding properties of β-Si3N4 and β-C3N4, which is a proposed structure for carbon nitride. The latter system is used as a prototype for studying the properties of possible covalent C-N solids. For β-Si3N4, calculated structural properties such as lattice constant and bulk modulus are in excellent agreement with experimental values. This gives support for the predicted properties of β-C3N4.β/C3N4 is found to be a good candidate for a new low-compressibility solid, with compressibility comparable to diamond. Despite similarities between β-Si3N4 and β-C3N4 in terms of crystal structure and valency of constituent elements, differences are found in their electronic bonding properties. A comparison of the bonding in β-Si3N4 and β-C3N4 with other first and second row semiconductors is useful for understanding trends in the structural properties of these materials.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 193: Symposium Q – Atomic Scale Calculations of Structure in Materials , 1990 , 95
Copyright
Copyright © Materials Research Society 1990

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References

REFERENCES

1. Messier, D. R. and Croft, W. J., in Preparation and Properties of Solid State Materials, Vol.7, edited by Wilcox, W. R. (Dekker, New York, 1982).Google Scholar
2. Katz, R. N., Science 208, 841 (1980).Google Scholar
3. Xu, Y. and Ching, W. Y., in Silicon Dioxide and Its Interfaces, edited by Pantelides, S. T. and Lucovsky, G. (Mater. Res. Soc., Pittsburgh, 1988) p. 181; Physica B 150, 32 (1988).Google Scholar
4. Liu, A. Y. and Cohen, M. L., Science 245, 841 (1989).Google Scholar
5. Cohen, M. L., Phys. Rev. B 32, 7988 (1985).Google Scholar
6. Chelikowsky, J. R. and Louie, S. G., Phys. Rev. B 29, 3470 (1984); C. T. Chan, D. Vanderbilt, and S. G. Louie, Phys. Rev. B 33, 2455 (1986).Google Scholar
7. Borgen, O. and Seip, H. M., Acta Chem. Scand. 15, 1789 (1961).Google Scholar
8. Cartz, L. and Jorgensen, J. D., J. Appl. Phys. 52, 236 (1981).Google Scholar
9. Chadi, D. J. (private communication).Google Scholar
10. Wentzcovitch, R. M., Cohen, M. L., and Lam, P. K., Phys. Rev. B 36, 6058 (1987).Google Scholar
11. Phillips, J. C., Bonds and Bands in Semiconductors (Academic, New York, 1973), p. 22.Google Scholar
12. Kittel, C., Introduction of Solid State Physics, 6th ed. (Wiley, New York, 1986), p. 76.Google Scholar