Abstract
In present paper, the electronic structure, chemical bonding, optical, elastic and dynamical properties of MeB2 compounds (Me = Sc, Ti and Zr) have been systematically investigated using the first principles calculations to show the effect of changing transition metal. Studied materials have metallic nature. Their chemical bondings are created by mixture of ionic and covalent character. The optical properties including reflectivity, absorption coefficient, refractive index, extinction coefficient, energy loss function and optical conductivity are deduced from calculated complex dielectric function. Obtained results show that these binaries are promising candidate for the application in optoelectronic devices. All three materials are brittle in nature. Their hardness decreases in order TiB2 → ZrB2 → ScB2 due to the reduction of bond strength. The elastic anisotropy is also demonstrated. ScB2, TiB2 and ZrB2 are dynamically stable due to that there is no negative frequency in their phonon dispersion curve.
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