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First-Principles Calculations of Nonlinear Optical Response Functions in Semiconductors

Published online by Cambridge University Press:  15 February 2011

Sergey N. Rashkeev  and
Walter R. L. Lambrecht
Sergey N. Rashkeev
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
Walter R. L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106-7079
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Abstract

We present our implementation of the length-gauge formalism of Sipe and coworkers (Phys. Rev. B 48, 11705 (1993); ibid 52, 14636 (1995)) using the linearized muffin-tin orbital (LMTO) method and discuss its application to the calculation of second order response functions. The importance of gap corrections beyond LDA is discussed. As primary application, we discuss the second harmonic generation (SHG) coefficients of the SiC polytypes and of the chalcopyrites of both the II-IV-V2 and I-III-VI2 families. These examples illustrate the relation of the second order response function to the modification of the crystal structure and chemical substitutions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 579: Symposium B – The Optical Properties of Materials , 1999 , 137
Copyright
Copyright © Materials Research Society 2000

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References

REFERENCES

1. Boyd, R. W., Nonlinear Optics, (Academic Press, Boston 1992).Google Scholar
2. Aspnes, D. E., Phys. Rev. B 6, 4648 (1972).Google Scholar
3. Rashkeev, S. N., Lambrecht, W. R. L., and Segall, B., Phys. Rev. B 57, 3905 (1998).Google Scholar
4. Sipe, J. E. and Ghahramani, E., Phys. Rev. B 48, 11705 (1993).Google Scholar
5. Aversa, C. and Sipe, J. E., Phys. Rev. B 52, 14636 (1995).Google Scholar
6. Kleinman, D.A., Phys. Rev. 126, 1977 (1962).Google Scholar
7. Lifschitz, E. M. and Pitaevskii, L. P., in Statistical Physics, Part 2, Landau and Lifschitz Course of Theoretical Physics, Vol. 9, (Pergamon Press, Oxford 1980), Chapter VI, p. 223.Google Scholar
8. Blount, E. I. in Solid State Physics, Advances in Research and Applications, edited by Seitz, F. and Turnbull, D. (Academic, New York, 1962 ) Vol. 13, p. 305.Google Scholar
9. Rashkeev, S. N., Lambrecht, W. R. L., and Segall, B., Phys. Rev. B, 57, 9705 (1998).Google Scholar
10. Rashkeev, S. N., Limpijumnong, S., and Lambrecht, W. R. L., Phys. Rev. B, 59, 2737 (1999).Google Scholar
11. Rashkeev, S. N., Limpijumnong, S., Lambrecht, W. R. L., J. Opt. Soc. Am. B (to be published).Google Scholar
12. Rashkeev, S. N., Lambrecht, W. R. L. and Segall, B. in Nitride Semiconductors, edited by DenBaars, S., Meyer, B., Nakamura, S., Ponce, F., and Strite, T. (Mater. Res. Soc. Symp. Proc. 482, Pittsburgh, PA, 1998) p. 857.Google Scholar
13. Hughes, J. L. P. and Sipe, J. E., Phys. Rev. B 53, 10751 (1996).Google Scholar
14. Andersen, O. K., Jepsen, O., and Sob, M in Electronic Band Structure and its Applications, edited by Yussouf, M. (Springer, Heidelberg, 1987), p.1.Google Scholar
15. Uspenski, Yu. A., Maksimov, E. G., Rashkeev, S. N., and Mazin, I. I., Z. Phys. B -Condensed Matter 53, 263 (1983).Google Scholar
16. Levine, Z. H. and Allan, D. C., Phys. Rev. B 43, 4187 (1991).Google Scholar
17. Christensen, N. E., Phys. Rev. B 30, 5753 (1984).Google Scholar
18. Lambrecht, W. R. L., Segall, B., Suttrop, W., Yoganathan, M., Devaty, R. P., Choyke, W. J., Edmond, J. A., Powell, J. A. and Alouani, M., Phys. Rev. B 50, 10722 (1994).Google Scholar
19. Verma, A.P. and Krishna, P., Polymorphism and Polytypism in Crystals, (Wiley, New York 1966).Google Scholar
20. Chen, J., Levine, Z.H., and Wilkins, J.W., Phys. Rev. B 50, 11514 (1994).Google Scholar
21. Levine, B.F., Phys. Rev. Lett. 25, 440 (1970).Google Scholar
22. Lambrecht, W.R.L. and Segall, B., Phys. Rev. B 52, R2249 (1995).Google Scholar
23. Hopkins, F.K., Laser Focus World 31, 87 (1995).Google Scholar
24. Schunemann, P.G., Schepler, K. L., and Budni, P. A., MRS Bulletin, 23, 45 (1998)Google Scholar
25. Catella, G. C. and Burlage, D., MRS Bulletin 23, 28 (1998).Google Scholar
26. Kurtz, S. K., Jerphagnon, J., and Choy, M. M. in Landolt-Börnstein Numerical Data. and Functional Relationships in Science and Technology, New Series, Vol. III/II edited by Hellwege, K.-H. and Hellwege, A.M., (Springer, Berlin-Heidelberg, 1979), p. 671.Google Scholar
27. Dmitriev, V.G., Gurzadyan, G.G., and Nikogosyan, D.N., Handbook of Nonlinear Optical Crystals, Springer Series in Optical Sciences, Vol. 64 (Springer-Verlag, Berlin and Heidelberg, 1991).Google Scholar
28. Shay, J.L. and Wernick, J.H.. Ternary Chalcopyrite Semiconductors: Growth, Electronic Properties, and Applications (Pergamon Press, Oxford, 1975).Google Scholar
29. Jackson, A. G., Ohmer, M. C., and LeClair, S. R., Infrared Physics & Technology, 38, 233 (1997).Google Scholar
30. Roberts, D.A., IEEE J. Quantum Electron. 27, 142 (1992)Google Scholar
31. Bhar, G. C., Das, S., Chatterjee, U., Datta, P. K., and Yu Andreev, N., Appl. Phys. Lett. 63, 1316–1318 (1993).Google Scholar
32. Ohmer, M. C., Goldstein, J. T., Zelmon, D. E., Waxler, A. W., Hegde, S. M., Wolf, J. D., Schunemann, P. G., and Pollak, T. M., J. Appl. Phys. 86, 94–99 (1999).Google Scholar