Half-metallic, magneto-optic, and thermoelectric properties of CoRuVZ (Z=Al, Ga)

Based on the density functional theory, structural, phonon stability, half-metallic, optical, magnetooptical, and thermoelectric properties of CoRuVAl and CoRuVGa compounds have been calculated. In the ferromagnetic phase, these compounds have equilibrium volumes. Elastic coefficients and their related parameters indicate the elastic stability of these compounds. Moreover, the B/G ratio indicates their ductile behavior. Phonon scattering in the first Brillouin zone in both compounds indicates dynamic stability. The electrical properties of these compounds with GGA+U+mBJ approximation demonstrate halfmetallic behavior with a spin-flip gap of 1.5 eV and 1.2 eV for CoRuVAl and CoRuVGa, respectively. Kerr and Epsilon angles of these compounds have significant peaks in the visible region, representing large polarization leading to proper magneto-optical behavior in the visible region. Thermoelectric parameters such as the figure of merit and Seebeck coefficients indicate that these compounds are suitable for thermoelectric applications at room temperature. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

Based on density functional theory, the properties of CoRuVAl and CoRuVGa compounds, including structural, phonon stability, half-metallic behavior, optical behavior, magnetooptical behavior, and thermoelectric behavior, have been calculated. The compounds exhibit stable properties in the ferromagnetic phase and are suitable for thermoelectric applications.