Structural and elastic properties of AlB2 compound via first-principles calculations

The equilibrium lattice constants, five independent elastic constants and Debye temperature of HCP structure AlB2 are investigated by using a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter scheme in the frame of density functional theory. The equilibrium lattice constants obtained are in good agreement with the available experimental data and other theoretical results. No theoretical or experimental data for our calculated elastic constants and Debye temperature are yet available for our comparison.