Density functional investigation on electronic structure and elastic properties of BeX at high pressure

We present an ab initio calculations to investigate the structural, electronic and elastic properties of BeX (X = Co, Ni, Cu and Pd) intermetallic compounds using full potential linearized augmented plane wave method. The exchange correlation energy is described in generalized gradient approximations. The ground-state properties such as lattice parameter (a(0)), bulk modulus (B) and pressure derivative of bulk modulus (B') have been determined. The band structure and density of states histograms are plotted which reveal the metallic nature for all the four compounds. A special attention has been paid to the determination of the second order elastic constants. By calculating bulk-to-shear modulus ratio (B/G(H)) and Cauchy pressure (C-12-C-44), ductility or brittleness of these intermetallics is determined. Pressure dependences of elastic constants and sound wave velocities including Debye temperature are also investigated.