The structural, optical and mechanical properties of orthorhombic ternary nitride crystals have been analysed theoretically with first-principles calculation. Our results indicate that these nitrides possess fairly large optical bandgap (4-6 eV), second-order nonlinear optical susceptibility (13-18 pm V −1 ), and bulk modulus 170-370 GPa. Therefore these materials could be useful for optical and protective coating applications. Our analysis with the band-by-band and atomic species projection

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... hniques not only yields useful information about material properties, but also provides deep insight into the fundamental understanding of the mechanical and optical properties of orthorhombic ternary nitrides.