Ab initio study of structural properties for zincblende AlInN: comparison of LDA and GGA

Bo-Ting Liou; Bang-Yenn Wu

doi:10.1117/12.840478

12 March 2010 Ab initio study of structural properties for zincblende AlInN: comparison of LDA and GGA

Bo-Ting Liou, Bang-Yenn Wu

Proceedings Volume 7602, Gallium Nitride Materials and Devices V; 76021W (2010) https://doi.org/10.1117/12.840478
Event: SPIE OPTO, 2010, San Francisco, California, United States

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 Al_xIn_1-xN is 10.34 ± 9.27 GPa using LDA and 18.48 ± 2.28 GPa using GGA.

Citation Download Citation

Bo-Ting Liou and Bang-Yenn Wu "Ab initio study of structural properties for zincblende AlInN: comparison of LDA and GGA", Proc. SPIE 7602, Gallium Nitride Materials and Devices V, 76021W (12 March 2010); https://doi.org/10.1117/12.840478

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