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 Sc x Ga 1−x N 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 Sc x Ga 1−x N (0 < x 1) are predictions.

PACS 71.20. Nr, 71.55.Eq Using the empirical pseudopotential approach, we have investigated the electronic properties of GaN, ScN and their hypothetical alloys Sc x Ga 1-x N in the zinc-blende structure. The band gaps at Γ-, X-and L-points as well as the electron effective masses of Γ and X valleys were calculated as a function of scandium molar fraction x. The agreement between our results and the available experimental and previously calculated data is fair.

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Using the pseudopotential scheme under the virtual crystal approximation combined with the Harrison bond-orbital model, we report a theoretical investigation of the electronic and elastic properties of Y x Ga 1−x N ternary alloys in the zinc-blende structure. Besides, band offsets calculations for pseudomorphically strained Y x Ga 1−x N/Sc y Ga 1−y N interfaces have been performed on the basis of the model solid theory. Our results agree generally well with the available experimental and previously published theoretical data. The composition dependence of the selected features of Y x Ga 1−x N such as energy band gaps, effective masses, elastic constants, bulk modulus, shear modulus, internal strain parameter, and valence and conduction band offsets has been examined. To the author's best knowledge, there had been no reported work on these properties for the material under load.

We present a theoretical study of the electronic properties of GaN, InN and their ternary alloys Inx Ga 1-x N in the wurtzite structure. Our results are obtained by means of two computational methods: The empirical pseudopotential method within the virtual crystal approximation and first-principles calculation based on density functional theory within the Heys, Scuseria and Ernzerhof hybrid functional for exchange-correlation energy. Our findings are compared with data available in the literature.The alloy composition dependence of the energy band-gap at high-symmetry Г point in the Brillouin zone and the longitudinal and transversal electron effective masses is examined and discussed. Comparison between the results obtained from the two used methods is made. The present investigation may be useful information for technological applications in the blue and green regions of the spectrum.