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Simulated Thermal Effects on Structural and Electronic Properties of GaN

Published online by Cambridge University Press:  21 February 2011

S. Serra ,
L. Miglio  and
Vincenzo Fiorentini
S. Serra
Affiliation:
Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica dell'Universita' di Milano, via Celoria 16, I-20133 Milano (Italy)
L. Miglio
Affiliation:
Istituto Nazionale di Fisica della Materia, Dipartimento di Fisica dell'Universita' di Milano, via Celoria 16, I-20133 Milano (Italy)
Vincenzo Fiorentini
Affiliation:
Istituto Nazionale di Fisica della Materia, Dipartimento di Scienze Fisiche dell' Universita' di Cagliari, via Ospedale 72, I-09124 Cagliari, (Italy)
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Abstract

We present preliminary results of tight binding molecular dynamics (TBMD) simulations concerning the thermal effects on the structural and electronic properties of GaN. We derived a semiempirical tight binding (TB) potential which is able to reproduce the band structure and the phase diagram of GaN for zincblende, wurtzite and rock-salt phases. We have found that even at few hundreds K above the experimental melting temperature the local ordering is fairly well conserved, with the fraction of wrong bonds quite low. Defects states appear in the gap at approximately 2.3 eV in agreement to the experimental indication for annealed films.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 395: Symposium AAA – Gallium Nitride and Related Materials: The First International Symp , 1995 , 435
Copyright
Copyright © Materials Research Society 1996

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References

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