Pressure dependent structural, elastic and mechanical properties with ground state electronic and optical properties of half-metallic Heusler compounds Cr2YAl (Y=Mn, Co): first-principles study

Abstract

Hydrostatic pressure dependent structural, electronic, elastic and optical properties of Heusler compounds Cr2YAl (Y=Mn, Co) are investigated by the first-principles calculations. Present study shows good agreement between the calculated and experimental values of lattice parameters of these compounds. The gradual decrease of lattice parameter and unit cell volume with the increase of pressure eliminates the possibility of phase transition up to the considered pressure range 0–30 GPa. The absence of negative frequency in the phonon dispersion curves at various external pressures up to 30 GPa confirm the dynamical stability of these compounds. The values of Pugh's ratio, Poisson's ratio and Cauchy pressure indicate the ductility of Cr2CoAl while those criteria confirm the brittleness of Cr2MnAl. Pressure dependent behaviour of the elastic constants of these compounds shows the mechanical stability over the studied pressure range (0–30 GPa). Crystal stiffening of both the compounds is indicated by the increase of Debye temperature with increasing hydrostatic pressure. The pressure dependent band structure and density of states (DOS) calculations reveal the half- and the near half-metallic behaviour of Cr2MnAl and Cr2CoAl, respectively up to 20 GPa while those disappears at pressure around 30 GPa. The variations of optical constants with pressure is consistent with the results of the electronic structure calculations. High reflectivity (>45%) of both the compounds makes them attractive for optoelectronic device applications.

Keywords

• Heusler compound
• First-principles calculations
• Elastic constants
• Electronic properties
• Half-metal