Phys. Rev. Lett. 89, 057601 (2002) [4 pages]Piezoelectric Coefficients of Complex Semiconductor Alloys from First-Principles: The Case of Ga1-xInxNReceived 8 January 2002; published 15 July 2002 A first-principles-derived scheme is developed to compute the piezoelectric coefficients eij of semiconductor alloys. This method is applied to study the effect of atomic arrangement and composition on e33 in wurtzite Ga1-xInxN. Results obtained by this method for ordered structures are in good agreement with direct first-principles calculations. We predict that atomic ordering can have a large effect on piezoelectricity and that e33 of disordered materials is nearly linear with composition. Microscopic origins for these features are revealed. © 2002 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.89.057601
DOI:
10.1103/PhysRevLett.89.057601
PACS:
77.84.Bw, 61.66.Dk, 77.65.Bn
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