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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
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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.

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

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