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Using ab initio method we have studied the structural, elastic, electronic,optical and thermodynamic properties of AlB2 and TaB2. We have used plane wavepseudopotential with generalised gradient approximation as implemented inCASTEP program. The independent elastic constants, bulk modulus, Young'smodulus, shear modulus, anisotropic factor, Pugh ratio, etc are calculated.This results show that AlB2 and TaB2 are mechanically stable. We have alsocalculated the band structure and density of states. Band structure resultsshow that AlB2 and TaB2 show metallic behaviour. In order to understand theelectronic properties in a better way we have also calculated dielectricfunction, refractive index, absorption coefficient, conductivity, loss functionand reflectivity. Results of absorption coefficient and conductivity are ingood agreement with the band structure results. The effect of temperature andpressure on the bulk modulus, Debye temperature, specific heat and also on thethermal expansion coefficient are derived from the quasi-harmonic Debye modelwith phononic effect in both cases.The results for the elastic and electronicproperties are compared to experimental measurements and with the resultsobtained in different band-structure calculations, however, no optical data areavailable for comparison.

A Theoretical Study Of Elastic, Electronic, Optical and Thermodynamic Properties Of AlB2 AND TaB2