Electronic, magneto-optic, and thermoelectric properties of RbCaX2 (X = N, O) Heuslerene compounds: DFT study.

Based on density functional theory, structural, electronic, magneto-optic, and thermoelectric properties of RbCaN2 and RbCaO2, Heuslerene compounds have been calculated. These compounds have the ground state points with total magnetic moment of 1.0 μ B , which represents their ferromagnetic behavior. The RbCaN2 Heuslerene has the half-metallic nature and RbCaO2 case is a magnetic semiconductor. The Kerr angle of the RbCaN2 Heuslerene has two relatively peaks at the energies of 5.5 eV to 7.0 eV, but for the RbCaO2 compound, this diagram is wider in a larger energy range. Faraday angle peaks occurred at 6.2 eV and 6.8 eV for RbCaN2 and RbCaO2 compounds, which indicates the polarization of the light irradiated to them at these energies. It was observed that both compounds show high thermoelectric quality at temperatures higher than the room-temperature, and both compounds are suitable for power generator applications. [ABSTRACT FROM AUTHOR]