Elastic and optical properties of zinc-blende CrSb and its effective mass

The elastic, optical, and effective mass properties of CrSb in zinc-blende (ZB) phase were investigated. The calculations were carried out using the full-potential linearized augmented plane wave plus local orbital according to the density functional theory. The results of elastic calculations by generalized gradient approximation and local density approximation approximations indicate that ZB CrSb is a ductile material and its Debye temperature is rather low. Band structure and density of state calculations introduce the ZB CrSb as a half-metal with spin polarization of 100 %. In metal state, 16th and 17th bands cut off the Fermi level. Calculations study the effective mass, Fermi velocity, and Fermi surface at 16th and 17th bands. In continue, optical quantities such as dielectric function, energy loss function, and optical conductivity were investigated.