Piezoelectric coefficients of complex semiconductor alloys from first-principles:: The case of Ga1-xInxN -: art. no. 057601

A first-principles-derived scheme is developed to compute the piezoelectric coefficients e(i j) of semiconductor alloys. This method is applied to study the effect of atomic arrangement and composition on e(33) in wurtzite Ga In1- x N-x . 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 e(33) of disordered materials is nearly linear with composition. Microscopic origins for these features are revealed.