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Theoretical study of a-SiNxHx alloys

Using an ab-initio method recently developed by us, we have performed a thorough study of the amorphous SiN x H y ternary alloy. Equilibrium atomic configurations, electronic structure, charge distributions and vibrational modes are obtained from first principles and compared with the available experimental data. Partial substitution of N by O atoms is also analyzed, and the optical absorption of SiO x N y is computed