Abstract
The electronic, structural, optical, thermoelectric and elastic properties of cubic CeXO
3
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 CeXO
3
are stable in ferromagnetic phase with less energy than in the nonmagnetic phase. The band structures and density of states show that CeTiO
3
exhibits a metallic nature whereas CeVO
3
and CeCrO
3
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 CeXO
3
have p-type doping characteristics. The results of elastic parameters indicate that CeXO
3
compounds have anisotropic and ductile nature. The obtained results suggest that the CeXO
3
have promise for potential in thermoelectric and optoelectronic applications.