Structural determination and physical properties of CuB2 a first principles study

The structural determination, thermodynamic and mechanical properties of CuB2 compound are systematically investigated by first-principles within the density functional theory (DFT). The titled compound is considered in AlB2, ReB2, and OsB2-type structures. The two different flavor PAW potentials (LDA-CA and GGA-PBE) are used to determine the properties. The mechanical stability is confirmed via the calculated elastic constants for in the ReB2 phases. In order to gain some further information, we have predicted the bulk modulus, shear modulus, Young’s modulus, Poison ratio (?), Anisotropy factor (A), sound velocities, and Debye temperature for the titled compound in the stable structure and the reasonable values are found. The obtained results are compared with the available data.