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Ab initio study of structural properties for zincblende AlInN: comparison of LDA and GGA
Author(s): Bo-Ting Liou; Bang-Yenn Wu
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Paper Abstract

Ab initio density functional plane-wave calculations are performed to study the lattice constant, bulk modulus, and the pressure derivative of the bulk modulus of ternary zincblende AlInN. Results obtained using local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy are investigated and compared with available binary experimental results. For AlN it is found that GGA provides a better agreement with experiment than LDA one does. For InN LDA appears to perform better. The deviation parameter of bulk modulus of zincblende AlxIn1-xN is 10.34 ± 9.27 GPa using LDA and 18.48 ± 2.28 GPa using GGA.

Paper Details

Date Published: 12 March 2010
PDF: 8 pages
Proc. SPIE 7602, Gallium Nitride Materials and Devices V, 76021W (12 March 2010); doi: 10.1117/12.840478
Show Author Affiliations
Bo-Ting Liou, Hsiuping Institute of Technology (Taiwan)
Bang-Yenn Wu, De-Lin Institute of Technology (Taiwan)

Published in SPIE Proceedings Vol. 7602:
Gallium Nitride Materials and Devices V
Jen-Inn Chyi; Yasushi Nanishi; Hadis Morkoç; Cole W. Litton; Joachim Piprek; Euijoon Yoon, Editor(s)

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