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First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN

Burton, B. P. and van de Walle, A. and Kattner, U. (2006) First principles phase diagram calculations for the wurtzite-structure systems AlN–GaN, GaN–InN, and AlN–InN. Journal of Applied Physics, 100 (11). Art. No. 113528. ISSN 0021-8979. https://resolver.caltech.edu/CaltechAUTHORS:BURjap06

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Abstract

First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN. Cluster expansion Hamiltonians that excluded, and included, excess vibrational contributions to the free energy, Fvib, were evaluated. Miscibility gaps are predicted for all three quasibinaries, with consolute points, (XC,TC), for AlN–GaN, GaN–InN, and AlN–InN equal to (0.50, 305 K), (0.50, 1850 K), and (0.50, 2830 K) without Fvib, and (0.40, 247 K), (0.50, 1620 K), and (0.50, 2600 K) with Fvib, respectively. In spite of the very different ionic radii of Al, Ga, and In, the GaN–InN and AlN–GaN diagrams are predicted to be approximately symmetric.


Item Type:Article
Related URLs:
URLURL TypeDescription
https://doi.org/10.1063/1.2372309DOIUNSPECIFIED
ORCID:
AuthorORCID
van de Walle, A.0000-0002-3415-1494
Additional Information:©2006 American Institute of Physics. (Received 7 February 2006; accepted 14 September 2006; published online 13 December 2006)
Subject Keywords:aluminium compounds; gallium compounds; indium compounds; III-V semiconductors; wide band gap semiconductors; ab initio calculations; free energy; solubility; phase diagrams
Issue or Number:11
Record Number:CaltechAUTHORS:BURjap06
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:BURjap06
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:7343
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:01 Feb 2007
Last Modified:09 Mar 2020 13:19

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