New quaternary half-metallic materials CoZrFeZ (Z = As, Sb): A first-principle study

We employ the full-potential linear augmented plane wave method, utilizing the density functional theory in the generalized gradient approximation with the modified Becke-Johnson potential (GGA + mBJ) to investigate the properties of Heusler quaternary CoZrFeZ compounds (Z = As, Sb). The study includes an analysis of the structural, elastic, electronic, and magnetic characteristics of these compounds. The results indicate that both compounds exhibit a half-metallic behavior for the minority spin, with a total magnetic moment of 2 µB, following the Slater–Pauling rule. Furthermore, the calculated data reveal that the elastic constants and phononic dispersions of the CoZrFeAs and CoZrFeSb compounds suggest mechanical and dynamical stability in phase Y(I), accompanied by negative formation energies. This implies that these systems are stable and can be synthesized. In light of these encouraging results, Heusler quaternary CoZrFeZ compounds (Z = As, Sb) appear as promising candidates for applications in spintronics and magnetoelectronics.