Hostname: page-component-7b7567c8c-wxvwp Total loading time: 0 Render date: 2026-11-13T21:23:15.009Z Has data issue: false hasContentIssue false
  • English
  • Français

Computational Materials Science, an Increasingly Reliable Engineering Tool: Anomalous Nitride Band Structures and Device Consequences

Published online by Cambridge University Press:  15 February 2011

A. Sher,
M. van Schilfgaarde,
M. A. Berding,
S. Krishnamurthy and
A.-B. Chen
A. Sher
Affiliation:
Auburn University, Physics Department, Auburn, AL 36849
M. van Schilfgaarde
Affiliation:
Sandia National Laboratories, Livermore, CA 94551
M. A. Berding
Affiliation:
Auburn University, Physics Department, Auburn, AL 36849
S. Krishnamurthy
Affiliation:
Auburn University, Physics Department, Auburn, AL 36849
A.-B. Chen
Affiliation:
Auburn University, Physics Department, Auburn, AL 36849
Get access

Abstract

Computational materials science has evolved in recent years into a reliable theory capable of predicting not only idealized materials and device performance properties, but also those that apply to practical engineering developments. The codes run on workstations and even now are fast enough to be useful design tools. A review will be presented of the current status of this rapidly advancing field. Examples of the accuracy of the codes are displayed by comparing the predicted atomic volumes, and cohesive and excess energies of several materials with experiment. As a further demonstration of the methods, the band structures of AIN, GaN, and InN in wurtzite and zinc blende structures will be presented. There are anomalies in the conduction and valence bands of these materials. Some consequences on light emitting and power devices made from these materials will be examined.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 537: Symposium G – GaN and Related Alloys , 1998, G5.1
Copyright
Copyright © Materials Research Society 1999

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.)

Article purchase

Temporarily unavailable

References

1. Chen, A.-B. and Sher, A., Semiconductor Alloys, (Plenum, New York, 1995).Google Scholar
2. Schilfgaarde, M. van, Sher, A., and Chen, A.-B., J. Cryst. Growth 178, 8 (1997).Google Scholar
3. Hohenberg, P. and Kohn, W., Phys. Rev. 136, B864 (1964).Google Scholar
Kohn, W. and Sham, L. J., Phys. Rev. 140, 1133 (1965).Google Scholar
4. Perdew, J. P., Burke, K. and Enzerhof, M., Phys. Rev. Lett. 77, 3865 (1996).Google Scholar
5. Rücker, H. R (unpublished).Google Scholar
6. Andersen, O. K., Phys. Rev. B 12, 3060 (1975).Google Scholar
7. Methfessel, M., Phys. Rev. B 38, 1537 (1988).Google Scholar
8. Berding, M. A., Schilfgaarde, M. van, and Sher, A., Thermodynamics and Electronic Properties of GaN and Related Alloys (unpublished).Google Scholar
9. Pandey, R., Jaffe, J. E., and Harrison, N. M., J. Mater. Res. 8, 1922 (1993).Google Scholar
10. Harrison, W. A., Phys. Rev. B 31, 2121 (1985).Google Scholar
11. , Rubio, Corkill, J. L., Cohen, M. L., Shirley, E. L., and Louie, S. G., Phys. Rev. B 48, 11810 (1993).Google Scholar
12. Elwell, D. and Elwell, M. M., Prog. Cryst. Growth Charact. 17, 53 (1988).Google Scholar
13. Christensen, N. E. and Gorczyca, I., Phys. Rev. B 50, 4397 (1994); Ibid., 47, 4307 (1993).Google Scholar
14. Bi, W. G. and Tu, C. W., J. Appl. Phys. 80, 1934 (1996).Google Scholar
15. Nakamura, S., Chapter xxx, this volume, 1998.Google Scholar
16. Fiorentini, V., Methfessel, M., and Scheffler, M., Phys. Rev. B 47, 13353 (1993).Google Scholar
17. Lambrecht, W. R. L., Segall, B., Rife, J., Hunter, W. R., and Wickenden, D. K., Phys. Rev. B 51, 13516 (1995).Google Scholar
18. Miwa, K. and Fukumoto, A., Phys. Rev. B 48, 7897 (1993).Google Scholar
19. Palummo, M., Reining, L., Godby, R. W., Bertoni, C. M., and Bornsen, N., Europhysics Lett. 26, 607 (1994).Google Scholar
20. Palummo, M., Sole, R. Del, Reining, L., Bechstedt, F., and Cappellini, G., Solid State Commun. 95, 393 (1995).Google Scholar
21. Lambrecht, W. R. L., Segall, B., Strite, S., Martin, G., Agarwal, A., Morkoa, H., and Rockett, A., Phys. Rev. B 50, 14155 (1994).Google Scholar
22.For a general overview of the density functional theory and its applications, see the review by Jones, R. O. and Gunnarsson, O., Rev. Mod. Physics, 61, 688 (1989).Google Scholar
23. Perry, P. B. and Rutz, R. F., Apply. Phys. Lett. 33, 319 (1978)Google Scholar
24. , Monemar, Phys. Rev. B 10, 676 (1974).Google Scholar
25. Tansley, T. L. and Foley, C. P., J. Appl. Phys., 59 3241 (1986).Google Scholar
26. Hong, H., Pavlidis, D., Brown, S. W., and Rand, S. C., J. Appl. Phys. 77, 1705 (1995).Google Scholar
27. Aryasetiawan, F. and Gunnarsson, O., Phys. Rev. B 54, 17564 (1996).Google Scholar
28. Wei, S.-H., Ferreira, L. G., Bernard, J. E., and Zunger, A., Phys. Rev. B 42, 9622 (1990).Google Scholar
29. Kim, K., Limpigumnong, S., Lambrecht, W. R. L., and Segall, B., MRS. Proc. 449, 929 (1997).Google Scholar
30. Bellaiche, L., Wei, S. H., and Zunger, A., Phys. Rev. B 21, 13872 (1997).Google Scholar
31. Wright, A. F. and Nelson, J. S., Appl.. Phys. Let. 66, 3465 (1995); ibid. Appl. Phys. Let 66, 3051 (1995).Google Scholar
32. Khan, M. A., Skogman, R. A., Schulze, R. G., and Gershenzon, M., Appl. Phys. Lett. 43, 492 (1983).Google Scholar
33. Wickenden, D. K., Bargeron, C. B., Bryden, W. A., Miragliotta, J., and Kistenmacher, T. J., Appl. Phys. Lett. 65, 2024 (1994).Google Scholar
34. Khan, M. R. H., Koide, Y., Itoh, H., Sawaki, N., and Akasaki, I., Solid State Comm. 60, 509 (1986).Google Scholar
35. , Koide, Itoh, H., Khan, M. R. H., Hiramatu, K., Sawaki, N., and Akasaki, I., J. Appl. Phys. 61, 4540 (1987).Google Scholar
36. , Rubio and Cohen, M. L., Phys. Rev. B, 51 4343 (1995).Google Scholar
37. Neugebauer, J. and Walle, C. G. Van de, Phys. Rev. B 51, 10568 (1995).Google Scholar
38. Bellaiche, L., Wei, S.-H., and Zunger, A., Appl. Phys. Lett. 70, 3558 (1997).Google Scholar
39. Schilfgaarde, M. van (unpublished).Google Scholar
40. Krishnamurthy, S., Schilfgaarde, M. van, Sher, A., Chen, A.-B., Appl. Phys. Lett. 71, 1 (1997).Google Scholar
41. , Gelmont, Kim, K., and Shur, M., J. Appl. Phys. 74, 1818 (1993).Google Scholar
42. Mansour, N. S., Kim, K. W., and Littlejohn, M. A., J. Appl. Phys. 77, 2834 (1995).Google Scholar
43. Kolnik, J., Oguzman, I. H., Brennan, K., Wang, R., Ruden, P., Wang, Y., J. Appl. Phys. 78, 1033 (1995).Google Scholar