Spin-polarized electromagnetic and optical response of full-Heusler Co(2)VZ (Z = Al, Be) alloys for spintronic application

Magnetic materials with high spin polarization emerge as a potential candidate in spintronic applications. The present work reports the theoretical investigation of spin-polarized electronic, structural, magnetic, and optical properties of full-Heusler Co(2)VZ (Z = Al, Be) alloys calculated with full-potential linearized augmented plane wave method implemented in WIEN2k code. The spin orbital coupling effect is employed, and the structures are optimized at their ground state and lattice constants and bulk moduli are calculated. A metallic behavior is observed in the majority spin carriers, and an n-type semiconducting behavior is observed in the minority spin carriers for both alloys with generalized gradient approximation. A band gap of 0.55 eV and 0.41 eV is observed in the minority spin carriers with modified Becke-Johnson (mBJ) exchange potential for Co2VAl and Co2VBe, respectively. It shows 100% spin polarization at Fermi level with mBJ potential and confirms the half metallic nature of these alloys. The structure stability is confirmed with phonon dispersion curves. The calculated magnetic moments show the major contribution of cobalt (Co) atoms in the overall magnetic behavior of both alloys. In addition, the optical parameters such as real and imaginary parts of dielectric function, refractive index, extension coefficients, optical conductivity, absorption coefficients and energy loss are also calculated. The existence of complete spin polarization endorses these alloys as a promising candidate for spintronic and opto-electronic devices. Graphic abstract

Automated summary

This study reports the theoretical investigation on the spin-polarized electronic, structural, magnetic, and optical properties of Full-Heusler Co(2)VZ (Z = Al, Be) alloys, demonstrating high spin polarization and half metallic nature. Cobalt (Co) atoms play a major role in the magnetic behavior of the alloys, showing a metallic behavior in majority spin carriers and n-type semiconducting behavior in minority spin carriers. The optical parameters of the alloys are also analyzed, endorsing them as promising candidates for spintronic and opto-electronic devices.