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Structure, Electronic Properties, and Defects of GaN Using a Self-Consistent Molecular-Dynamics Method

Published online by Cambridge University Press:  10 February 2011

Petra Stumm  and
D. A. Drabold
D. A. Drabold
Affiliation:
Department of Physics and Astronomy, Ohio University, Athens, OH 45701 stumm@helios.phy.ohiou.edu
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Abstract

Molecular dynamics simulations are employed to study defects in GaN. We use local basis density functional theory within the local density approximation where charge transfer between the ions is included in an approximate fashion. We find good agreement for the band structure of wurtzite and zincblende GaN compared to other recent calculations, suggesting the suitability of our method to describe GaN. A 96 atom GaN supercell is used to study the relaxations and electronic properties of common defects in the crystal structure, including Ga and N vacancies and antisites. We analyze the electronic signatures of these defects.

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Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 449: Symposium N – III-V Nitrides , 1996 , 941
Copyright
Copyright © Materials Research Society 1997

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References

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