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Structural and Electronic Properties of AlN, GaN And InN, and Band Offsets at AlN/GaN (1010) and (0001) Interfaces

Published online by Cambridge University Press:  21 February 2011

A. Satta ,
Vincenzo Fiorentini ,
Andrea Bosin ,
F. Meloni  and
David Vanderbilt
A. Satta
Affiliation:
INFM-Dipartimento di Scienze Fisiche, Università di Cagliari, 1-09124 Cagliari, Italy
Vincenzo Fiorentini
Affiliation:
INFM-Dipartimento di Scienze Fisiche, Università di Cagliari, 1-09124 Cagliari, Italy
Andrea Bosin
Affiliation:
INFM-Dipartimento di Scienze Fisiche, Università di Cagliari, 1-09124 Cagliari, Italy
F. Meloni
Affiliation:
INFM-Dipartimento di Scienze Fisiche, Università di Cagliari, 1-09124 Cagliari, Italy
David Vanderbilt
Affiliation:
Department of Physics and Astronomy, Rutgers University, Piscataway, NJ, USA
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Abstract

Ab initio local-density-functional calculations are presented for bulk A1N, GaN, and InN in the wurtzite, zincblende, and rocksalt structures. Structural transition pressures and deformation potentials of electronic gaps are investigated. In addition, we study the band offset at the polar (0001) and non-polar (1010) AIN/GaN interfaces. Within AIN-on-GaN epitaxial conditions, we obtain valence-band offset values close to 0.7 eV for both interfaces. From the macroscopic field appearing along the growth direction of the polar interface (tentatively attributed to AIN macroscopic polarization), an estimate of the macroscopic dielectric constant of GaN is extracted. All calculations employed conjugate-gradient total-energy minimizations, ultrasoft pseudopotentials, and plane waves at 25 Ryd cutoff.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 395: Symposium AAA – Gallium Nitride and Related Materials: The First International Symp , 1995 , 515
Copyright
Copyright © Materials Research Society 1996

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References

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