This article was presented as part of Symposium G, "Gallium Nitride and Related Alloys" at the 1998 Fall Meeting of the Materials Research Society held in Boston, Massachusetts, November 30-December 4.

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 AlN, 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.

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Cite this article as: MRS Internet J. Nitride Semicond. Res. 4S1, G5.1 (1999).

last updated Saturday, April 3, 1999 8:52:21 PM.
© 1999 The Materials Research Society