Abstract
The electronic, structural, optical, thermoelectric and elastic properties of cubic CeXO3 perovskites (X = Ti, V and Cr) were studied within the density functional theory via full-potential linearized augmented plane wave (FP-LAPW) process. It found that CeXO3 are stable in ferromagnetic phase with less energy than in the nonmagnetic phase. The band structures and density of states show that CeTiO3 exhibits a metallic nature whereas CeVO3 and CeCrO3 have a half-metallic (HM) property. The dielectric function was used to calculate the optical parameters like the absorption spectra, energy-loss spectra, refractive index, reflectivity and conductivity. Moreover, the thermoelectric properties include the electrical conductivity, Seebeck coefficient and power factor, were evaluated using BoltzTrap code, which infer that CeXO3 have p-type doping characteristics. The results of elastic parameters indicate that CeXO3 compounds have anisotropic and ductile nature. The obtained results suggest that the CeXO3 have promise for potential in thermoelectric and optoelectronic applications.
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