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Preparation, Structure, And Electronic Properties Of AmorphousGaas By Tight-Binding Molecular Dynamics

Published online by Cambridge University Press:  15 February 2011

C. Molteni ,
L. Colombo  and
L. Miglio
C. Molteni
Affiliation:
Dipartimento di Fisica - Universita di Milano, via Celoria 16, 20133 MILANO (Italy)
L. Colombo
Affiliation:
Dipartimento di Fisica - Universita di Milano, via Celoria 16, 20133 MILANO (Italy)
L. Miglio
Affiliation:
Dipartimento di Fisica - Universita di Milano, via Celoria 16, 20133 MILANO (Italy)
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Abstract

We investigate the short-range structural properties of a-GaAs as obtainedin a computer experiment based on a tight-binding molecular dynamicssimulation. The amorphous configuration is obtained by quenching a liquidsample well equilibrated at T=1600 K. A detailed characterization of thetopology and defect distribution of the amorphous network is presented anddiscussed. The electronic structure of our sample is calculated as well.Finally, we discuss the reliability and transferability of the presentcomputational scheme for large-scale simulations of compound semiconductormaterials by comparing our results to first-principles calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 321: Symposium E – Crystallization and Related Phenomena in Amorphous Materials—Ceramics, Metals, Polymers, and Semiconductors , 1993 , 135
Copyright
Copyright © Materials Research Society 1994

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References

REFERENCES

1. Zhang, Q.M., Chiarotti, G., Selloni, A., Car, R. and Parrinello, M., Pys. Rev. B42, 5071 (1990)Google Scholar
2. Fois, E., Selloni, A., Pastore, G., Zhang, Q.M. and Car, R., Phys. Rev. B45, 13378 (1992)Google Scholar
3. Goodwin, L., Skinner, A.J. and Pettifor, D.G., Europhys. Lett. 9, 701 (1989)Google Scholar
4. Wang, C. Z., Chan, C.T. and Ho, K.M., Phys. Rev. B39, 8586 (1989)Google Scholar
5. Virkkunen, R., Laasonen, K. and Nieminen, R.M., J. Phys. Condens. Matter 3, 7455 (1991)Google Scholar
6. Virkkunen, R., Laasonen, K., Nieminen, R.M., J. Phys. Condens. Matter 2, 1537 (1990)Google Scholar
7. Servalli, G. and Colombo, L., Europhys. Lett. 22, 107 (1993)Google Scholar
8. Molteni, C., Colombo, L. and Miglio, L., Europhys. Lett. (1993), in pressGoogle Scholar
9. Molteni, C., Colombo, L. and Miglio, L., submitted for publicationGoogle Scholar
10. O'Reilly, E.P. and Robertson, J., Phys. Rev B 34, 8684 (1986)Google Scholar
11. Kelires, P.C. and Tersoff, J., Phys. Rev. Lett. 63, 1164 (1989)Google Scholar
12. Chadi, D.J., Phys. Rev. B29, 785 (1984)Google Scholar
13. Harrison, W.A., “Electronic Structure and Properties of Solids”, W.H. Freeman Company, San Francisco (1980)Google Scholar
14. Vogl, P., Hjalmarson, H.P. and Dow, J.D., J. Phys. Chem. Solids 44, 365 (1983)Google Scholar
15. Majewski, J.A. and Vogl, P. in “The Structure of Binary Compounds”, North Holland, Amsterdam (1989), p. 287 Google Scholar
16. Froyen, S. and Cohen, M., Phys. Rev. B 28, 3258 (1983)Google Scholar
17. Shevchik, N.J. and Paul, W., J. Non-Cryst. Solids 13, 1 (1973)Google Scholar
18. Gheorghiu, A., Driss-Khodja, K., Fisson, S., Theye, M.L. and Dixmier, J., J. Phys. (Paris) Colloq. 46, C8–545 (1985)Google Scholar
19. Temkin, R.J., Solid State Commun. 15, 1325 (1974)Google Scholar
20. Theye, M.L., Gheorghiu, A. and Launois, H., J. Phys. C 13, 6569 (1980)Google Scholar
21. Svevchik, N.J., Tejeda, J. and Cardona, M., Phys. Rev. B 9, 2627 (1974)Google Scholar
22. Senemaud, C., Belin, E., Gheorghiu, A. and Theye, M.L., Solid State Commun. 55, 947 (1985)Google Scholar