Abstract
Based on the empirical pseudopotential method within the virtual crystal approximation combined with the Harrison bond-orbital model, the elastic and lattice vibration properties of GaN, ScN and their hypothetical semiconducting alloys ScxGa1−xN in the zinc-blende structure have been investigated. Quantities such as elastic constants, bulk modulus, shear modulus, refractive index, dielectric constants and optical phonon frequencies were calculated as a function of the scandium molar fraction x. The agreement between the present results and the known data that are available only for GaN is generally satisfactory. Our results for ScxGa1−xN (0 < x ⩽ 1) are predictions.
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