Ab initio study of the structural and optoelectronic properties of the half-Heusler CoCrZ (Z = Al, Ga)

Abstract

To study the structural, electronic, and optical properties of the half-Heusler CoCrZ (Z = Al, Ga), we have performed ab initio calculations using the full-potential with the mixed basis (APW + lo) method within the generalized gradient approximation. The structural properties as well as the band structures, and total and atomic projected densities of states are computed. From electronic band structures we have found that both compounds have a semimetallic nature. We also studied the evolution of electronic structure of CoCrAl under external hydrostatic pressure. It is found that the pseudo gap around the Fermi level increases continuously with increasing pressure, while the electronic density of states at the Fermi level does not change significantly. Furthermore, the optical properties, such as the dielectric function and refractive index were evaluated and discussed under pressure up to 20 GPa, and the electrical conductivity and electron energy loss were calculated for radiation up to 30 eV. The same way, we have studied the magnetic properties of CoCrAl for lattice expansion up to a = 1.1a0 where a transition from the paramagnetic phase to the half-metallic phase is expected.