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 RbCaN 2 and RbCaO 2 , Heuslerene compounds have been calculated. These compounds have the ground state points with total magnetic moment of 1.0[Formula: see text][Formula: see text], which represents their ferromagnetic behavior. The RbCaN 2 Heuslerene has the half-metallic nature and RbCaO 2 case is a magnetic semiconductor. The Kerr angle of the RbCaN 2 Heuslerene has two relatively peaks at the energies of 5.5[Formula: see text]eV to 7.0[Formula: see text]eV, but for the RbCaO 2 compound, this diagram is wider in a larger energy range. Faraday angle peaks occurred at 6.2[Formula: see text]eV and 6.8[Formula: see text]eV for RbCaN 2 and RbCaO 2 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.